2,4 Dichloro 3,5 Dimethylphenol - C8H8Cl2O PubChem

3/6/23, 9:35 AM 2,4-Dichloro-3,5-dimethylphenol | C8H8Cl2O - PubChem
COMPOUND SUMMARY
2,4-Dichloro-3,5-dimethylphenol
PubChem CID 8621
Structure
2D 3D
Find Similar Structures
Chemical Safety
Corrosive Irritant
Laboratory Chemical Safety Summary (LCSS) Datasheet
Molecular Formula C8H8Cl2O
133-53-9
Dichloroxylenol
Synonyms Decasept
Ottacide
More...
Molecular Weight 191.05
Modify Create
Dates
2023-03-04 2005-03-26
https://pubchem.ncbi.nlm.nih.gov/compound/2_4-Dichloro-3_5-dimethylphenol 1/36
1 Structures
1.1 2D Structure
Chemical Structure
Depiction
PubChem
1.2 3D Conformer
PubChem
2 Names and Identifiers

2.1 Computed Descriptors
2.1.1 IUPAC Name
2,4-dichloro-3,5-dimethylphenol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
PubChem
2.1.2 InChI
InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
PubChem
2.1.3 InChIKey
IYOLBFFHPZOQGW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
PubChem
2.1.4 Canonical SMILES
CC1=CC(=C(C(=C1Cl)C)Cl)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
PubChem
2.2 Molecular Formula

C8H8Cl2O
Computed by PubChem 2.1 (PubChem release 2021.05.07)
PubChem
2.3 Other Identifiers
2.3.1 CAS
133-53-9
CAS Common Chemistry; ChemIDplus; DTP/NCI; EPA Chemicals under the TSCA; EPA DSSTox; European Chemicals Agency (ECHA); FDA Global Substance Registration System (GSRS); Hazardous Substances Data Bank (HSDB)
2.3.2 European Community (EC) Number
205-109-9
European Chemicals Agency (ECHA)
682-356-2
2.3.3 NSC Number
120320
DTP/NCI
9774
DTP/NCI
2.3.4 UNII
51AC49OLT7
FDA Global Substance Registration System (GSRS)
2.3.5 DSSTox Substance ID
DTXSID0041359
EPA DSSTox
2.3.6 Nikkaji Number
J5.587E
Japan Chemical Substance Dictionary (Nikkaji)
2.3.7 Wikidata
Q27260885
Wikidata
2.3.8 NCI Thesaurus Code
C77048
NCI Thesaurus (NCIt)
2.4 Synonyms
2.4.1 MeSH Entry Terms
dichloroxylenol
Medical Subject Headings (MeSH)
2.4.2 Depositor-Supplied Synonyms
2,4-Dichloro-3,5-dimethylphenol Phenol, 2,4-dichloro-3,5-dimethyl- Dichlorxylenolum DICHLOROXYLENOL [MI] DICHLOROXYLENOL [WHO-DD] NCGC00248333-01 W

133-53-9 Dichloroxylenolum Dicloroxilenolo [DCIT] DSSTox_CID_21359 DTXSID0041359 NCGC00248333-02
Dichloroxylenol 3,5-Xylenol, 2,4-dichloro- UNII-51AC49OLT7 DSSTox_RID_79697 NSC9774 NCGC00255098-01
Decasept 2,4-Dichloro-m-xylenol 2,4-Dichloro-M,5-xylenol Benzene, 2,4-dichloro-1,3-dimethyl-5-hydroxy- DICHLORO-M-XYLENOL [INCI] CAS-133-53-9
Ottacide 3,5-Dimethyl-2,4-dichlorophenol Dicloroxilenol [INN-Spanish] DSSTox_GSID_41359 Tox21_301201 DB-042186
Dixol Phenol, dichloro-3,5-dimethyl- Dichloroxylenolum [INN-Latin] 2,4-Dichloro-sym-m-xylenol MFCD00019981 CS-0199306
DCMX NSC 9774 Nipacide DX DICHLOROXYLENOL [INN] NSC120320 D1109
Hewsol NSC-9774 Dichloroxylenol [INN:BAN:DCF] DICHLOROXYLENOL [HSDB] STL183320 FT-0610003
Prinsyl 51AC49OLT7 HSDB 2778 SCHEMBL574277 Phenol, 2,4-dichloro-3,5-dimethyl E78811
2,4-DICHLORO-3,5-XYLENOL 3, 2,4-dichloro- Dichlorometaxylenol ZINC1280 AKOS005264376 A806629
Dichloro-m-xylenol Dicloroxilenol EINECS 205-109-9 DICHLOROXYLENOL [MART.] AS-9406 SR-01000945009
Dicloroxilenolo Phenol,4-dichloro-3,5-dimethyl- AI3-24011 CHEMBL2104302 NSC-120320 SR-01000945009-1
PubChem
3 Chemical and Physical Properties

3.1 Computed Properties
Property Name Property Value Reference
Molecular Weight 191.05 Computed by PubChem 2.1 (PubChem release 2021.05.07)
XLogP3-AA 3.6 Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Hydrogen Bond Donor Count 1 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Hydrogen Bond Acceptor Count 1 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Rotatable Bond Count 0 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Exact Mass 189.9952203 Computed by PubChem 2.1 (PubChem release 2021.05.07)
Monoisotopic Mass 189.9952203 Computed by PubChem 2.1 (PubChem release 2021.05.07)
Topological Polar Surface Area 20.2 Å² Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Heavy Atom Count 11 Computed by PubChem
Formal Charge 0 Computed by PubChem
Complexity 140 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Isotope Atom Count 0 Computed by PubChem
Defined Atom Stereocenter Count 0 Computed by PubChem
Undefined Atom Stereocenter Count 0 Computed by PubChem
Defined Bond Stereocenter Count 0 Computed by PubChem
Undefined Bond Stereocenter Count 0 Computed by PubChem
Covalently-Bonded Unit Count 1 Computed by PubChem
Compound Is Canonicalized Yes Computed by PubChem (release 2021.05.07)
PubChem
3.2 Experimental Properties
3.2.1 Physical Description
Solid; [Merck Index] White or cream colored crystalline powder; [MSDSonline]
Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
3.2.2 Color/Form
CRYSTALS FROM PETROLEUM ETHER
The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 406
Hazardous Substances Data Bank (HSDB)
3.2.3 Melting Point
95-96 °C
3.2.4 Solubility
IN WATER 1:5000
AT 15 °C IN 100 PARTS OF SOLVENT: 14 PARTS BENZENE; 15 PARTS TOLUENE; 73 PARTS ACETONE; 59 PARTS DIETHYL KETONE; 4 PARTS PETROLEUM ETHER; 10 PARTS CARBON TETRACHLORIDE; 25
PARTS CHLOROFORM
3.2.5 Decomposition
SEE CHLORINATED PHENOLS. DANGEROUS; WHEN HEATED TO DECOMPOSITION, THEY EMIT HIGHLY TOXIC FUMES. /CHLORINATED PHENOLS/
Sax, N.I. Dangerous Properties of Industrial Materials. 4th ed. New York: Van Nostrand Reinhold, 1975., p. 636
3.2.6 Other Experimental Properties
SUBLIMES
3.2.7 Chemical Classes
Other Uses -> Biocides/Disinfectants
4 Spectral Information
4.1 1D NMR Spectra
4.1.1 13C NMR Spectra

Source of Sample Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright Copyright © 1980, 1981-2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
SpectraBase
Instrument Name Varian CFT-20
Copyright Copyright © 2002-2021 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
SpectraBase
4.2 Mass Spectrometry
4.2.1 GC-MS
Showing 2 of 4 View More
NIST Number 292110
Library Main library
Total Peaks 150
m/z Top Peak 155
m/z 2nd Highest 190
m/z 3rd Highest 192
Thumbnail
NIST Mass Spectrometry Data Center
NIST Number 71246
Library Replicate library
Total Peaks 91
m/z Top Peak 155
m/z 2nd Highest 190
m/z 3rd Highest 192
Thumbnail
NIST Mass Spectrometry Data Center
4.2.2 LC-MS
Accession ID MSBNK-LCSB-LU105451
Authors Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
Instrument Q Exactive Orbitrap (Thermo Scientific)
Instrument Type LC-ESI-QFT
MS Level MS2
Ionization Mode NEGATIVE
Ionization ESI
Collision Energy 15
Fragmentation Mode HCD
Column Name Acquity BEH C18 1.7um, 2.1x150mm (Waters)
Retention Time 18.769 min
Precursor m/z 188.9879
Precursor Adduct [M-H]-
188.9879 999
Top 5 Peaks
153.0112 34
SPLASH splash10-000i-0900000000-677b9743be25780dc1e3
Thumbnail
License CC0
MassBank Europe
Accession ID MSBNK-LCSB-LU105452
Authors Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
Instrument Q Exactive Orbitrap (Thermo Scientific)
Instrument Type LC-ESI-QFT
MS Level MS2
Ionization Mode NEGATIVE
Ionization ESI
Collision Energy 30
Fragmentation Mode HCD
Column Name Acquity BEH C18 1.7um, 2.1x150mm (Waters)
Retention Time 18.769 min
Precursor m/z 188.9879
Precursor Adduct [M-H]-
188.988 999
Top 5 Peaks
153.0114 63
SPLASH splash10-000i-0900000000-518ed7f5fc65c4513e95
Thumbnail
License CC0
MassBank Europe
4.3 IR Spectra
4.3.1 FTIR Spectra
Technique KBr WAFER
Source of Sample Fluka Chemie AG, Buchs, Switzerland
Thumbnail
SpectraBase
4.3.2 Vapor Phase IR Spectra
Instrument Name DIGILAB FTS-14
Technique Vapor Phase
Thumbnail
SpectraBase
5 Related Records
5.1 Related Compounds with Annotation
PubChem
5.2 Related Compounds

Same Parent, Exact 3 Records
Mixtures, Components, and

14 Records
Neutralized Forms
Similar Compounds 69 Records
Similar Conformers 4,574 Records
PubChem
5.3 Substances
5.3.1 Related Substances
All 142 Records
Same 123 Records
Mixture 19 Records
PubChem
5.3.2 Substances by Category
PubChem
5.4 Entrez Crosslinks

PubMed 1 Record
PubChem
6 Chemical Vendors
PubChem
7 Drug and Medication Information
7.1 Therapeutic Uses

TWO WATER SOL PRODUCTS CURRENTLY RECOMMENDED FOR TREATMENT OF SYNGAMIASIS WERE TESTED IN PHEASANTS & TURKEYS. DICHLOROXYLENOL HAD NO EFFICACY.
CONNAN RM ET AL; EFFICACY OF TETRAMISOLE & DICHLOROXYLENOL AGAINST SYNGAMUS TRACHEA IN PHEASANTS AND TURKEYS; VET REC 101(2) 34 (1977)
8 Use and Manufacturing

8.1 Uses
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
EPA Chemical and Products Database (CPDat)
Sources/Uses
Used as a bacteriostat (in soaps), mold inhibitor, and preservative; [Merck Index] Not produced in the US; [HSDB]
Merck Index - O'Neil MJ, Heckelman PE, Dobbelaar PH, Roman KJ (eds). The Merck Index, An Encyclopedia of Chemicals, Drugs, and Biologicals, 15th Ed. Cambridge, UK: The Royal Society of Chemistry, 2013.
Industrial Processes with risk of exposure
Using Disinfectants or Biocides [Category: Clean]
BACTERIOSTAT IN SOAPS; MOLD INHIBITOR & PRESERVATIVE

BACTERICIDE IN DISINFECTANT PRODUCTS (DISCONTINUED USE)

SRI
MEDICATION
8.1.1 Use Classification
Cosmetics -> Antimicrobial; Deodorant

S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118
NORMAN Suspect List Exchange
8.2 Methods of Manufacturing

LESSER, GAD, BER 56, 963 (1923); JONES, J CHEM SOC 1941, 267; GEMMEL, MFG CHEMIST 23, 63 (1952).
8.3 U.S. Production

(1977) NOT PRODUCED COMMERCIALLY IN US
SRI
(1979) NOT PRODUCED COMMERCIALLY IN US

SRI
8.4 U.S. Imports

(1977) No Data
SRI
(1979) No Data
SRI
8.5 U.S. Exports

(1977) No Data
SRI
(1979) No Data
SRI
8.6 General Manufacturing Information

EPA TSCA Commercial Activity Status
Phenol, 2,4-dichloro-3,5-dimethyl-: ACTIVE

https://www.epa.gov/tsca-inventory
EPA Chemicals under the TSCA
THE CHLORO-M-XYLENOLS (R= H) & (R= CL) HAVE ANTIINFLAMMATORY ACTIVITIES SUPERIOR TO THAT OF ASPIRIN & ARE FREE FROM ULCERATIVE SIDE-EFFECTS.
SVATOS D, SVATOS A; ANTIPARASITIC, FUNGICIDAL, DISINFECTANT PRODUCT WITH ANTIINFLAMMATORY ACTIVITY; FR DEMANDE PATENT NUMBER 2421611 11/02/79
9 Identification
9.1 Analytic Laboratory Methods

GC DETERMINATION OF BACTERICIDES.
KOENIG H; SEPARATION, IDENTIFICATION, & DETERMINATION OF BACTERICIDES ON BASIS OF HALOGENATED AROMATIC COMPOUNDS BY GAS CHROMATOGRAPHY; FRESENIUS' Z ANAL CHEM 266(2) 119 (1973)
10 Safety and Hazards
10.1 Hazards Identification
10.1.1 GHS Classification
Pictogram(s)
Corrosive Irritant
Signal Danger
H302 (93.62%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (10.64%): Causes skin irritation [Warning Skin corrosion/irritation]

GHS Hazard Statements
H318 (87.23%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (12.77%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501
Codes (The corresponding statement to each P-code can be found at the GHS Classification page.)
Aggregated GHS information provided by 47 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
ECHA C&L Notifications
Summary Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies
that provide hazard codes. Only hazard codes with percentage values above 10% are shown.
10.1.2 Hazard Classes and Categories
Acute Tox. 4 (93.62%)

Skin Irrit. 2 (10.64%)
Eye Dam. 1 (87.23%)
Eye Irrit. 2 (12.77%)
10.1.3 Hazards Summary
An irritant; [MSDSonline]
11 Literature
11.1 NLM Curated PubMed Citations
PubChem
11.2 Springer Nature References
Springer Nature
11.3 Depositor Provided PubMed Citations
PubChem
11.4 Chemical Co-Occurrences in Literature
PubChem
11.5 Chemical-Disease Co-Occurrences in Literature

PubChem
12 Patents
12.1 Depositor-Supplied Patent Identifiers
PubChem
Link to all deposited patent identifiers
PubChem
12.2 WIPO PATENTSCOPE

Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IYOLBFFHPZOQGW-UHFFFAOYSA-N
PATENTSCOPE (WIPO)
13 Interactions and Pathways
13.1 Chemical-Target Interactions
Drug Gene Interaction database (DGIdb)
14 Biological Test Results

14.1 BioAssay Results
PubChem
15 Classification
15.1 MeSH Tree
Medical Subject Headings (MeSH)
15.2 NCI Thesaurus Tree
NCI Thesaurus (NCIt)
15.3 ChemIDplus
ChemIDplus
15.4 UN GHS Classification
UN Globally Harmonized System of Classification and Labelling of Chemicals (GHS)
15.5 EPA CPDat Classification

EPA Chemical and Products Database (CPDat)
15.6 NORMAN Suspect List Exchange Classification
NORMAN Suspect List Exchange
15.7 EPA DSSTox Classification
EPA DSSTox
15.8 EPA Substance Registry Services Tree
EPA Substance Registry Services
16 Information Sources
FILTER BY SOURCE ALL SOURCES
1. CAS Common Chemistry

LICENSE
The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
https://creativecommons.org/licenses/by-nc/4.0/
https://commonchemistry.cas.org/detail?cas_rn=133-53-9
2. ChemIDplus
LICENSE
https://www.nlm.nih.gov/copyright.html
Dichloroxylenol [INN:BAN:DCF]
https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000133539
ChemIDplus Chemical Information Classification

https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
3. DTP/NCI
LICENSE
Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
https://www.cancer.gov/policies/copyright-reuse
Dichloroxylenol
https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=120320
Dichloroxylenol
https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9774
4. EPA Chemicals under the TSCA

LICENSE
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
Phenol, 2,4-dichloro-3,5-dimethyl-
https://www.epa.gov/chemicals-under-tsca
5. EPA DSSTox
LICENSE
https://comptox.epa.gov/dashboard/DTXSID0041359
CompTox Chemicals Dashboard Chemical Lists

https://comptox.epa.gov/dashboard/chemical-lists/
6. European Chemicals Agency (ECHA)

LICENSE
Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made
available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such
acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that
provide a link to the Legal Notice page.
https://echa.europa.eu/web/guest/legal-notice
2,4-dichloro-3,5-xylenol
https://echa.europa.eu/substance-information/-/substanceinfo/100.004.646
2,4-dichloro-3,5-dimethyl phenol
https://echa.europa.eu/information-on-chemicals
2,4-dichloro-3,5-xylenol
https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/72267
2,4-dichloro-3,5-dimethyl phenol
https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/212564
7. FDA Global Substance Registration System (GSRS)

LICENSE
Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain
permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
https://www.fda.gov/about-fda/about-website/website-policies#linking
DICHLOROXYLENOL
https://gsrs.ncats.nih.gov/ginas/app/beta/substances/51AC49OLT7
8. Hazardous Substances Data Bank (HSDB)

2,4-DICHLORO-3,5-XYLENOL
https://pubchem.ncbi.nlm.nih.gov/source/hsdb/2778
9. Drug Gene Interaction database (DGIdb)

LICENSE
The data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.
http://www.dgidb.org/downloads
DICHLOROXYLENOL
https://www.dgidb.org/drugs/DICHLOROXYLENOL
10. EPA Chemical and Products Database (CPDat)

LICENSE
https://comptox.epa.gov/dashboard/DTXSID0041359#exposure
EPA CPDat Classification

https://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
11. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

LICENSE
Copyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use.
Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
https://haz-map.com/About
Dichloroxylenol
https://haz-map.com/Agents/3003
12. Japan Chemical Substance Dictionary (Nikkaji)
http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.587E
13. MassBank Europe

LICENSE
https://github.com/MassBank/MassBank-web/blob/main/MassBank-Project/LICENSE.txt
IYOLBFFHPZOQGW-UHFFFAOYSA-N
https://massbank.eu/MassBank/Result.jsp?inchikey=IYOLBFFHPZOQGW-UHFFFAOYSA-N
14. MassBank of North America (MoNA)

LICENSE
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=compound.metaData%3Dq%3D%27name%3D%3D%22InChIKey%22%20and%20value%3D%3D%22IYOLBFFHPZOQGW-UHFFFAOYSA-N%22%27
15. NCI Thesaurus (NCIt)

LICENSE
Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
https://www.cancer.gov/policies/copyright-reuse
https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C77048
NCI Thesaurus Tree

https://ncit.nci.nih.gov
16. NIST Mass Spectrometry Data Center

LICENSE
https://www.nist.gov/srd/public-law
Dichloroxylenol
http://www.nist.gov/srd/nist1a.cfm
17. SpectraBase
PHENOL, 2,4-DICHLORO-3,5-DIMETHYL-
https://spectrabase.com/spectrum/8mAq8WYD9db
Phenol, 2,4-dichloro-3,5-dimethyl-
https://spectrabase.com/spectrum/7M1LHBtjM0W
https://spectrabase.com/spectrum/FfV8V6M3ZQO
2,4-Dichloro-3,5-xylenol
https://spectrabase.com/spectrum/9ZZSp7xgTDL
https://spectrabase.com/spectrum/ExD6RS17jd8
3,5-XYLENOL, 2,4-DICHLORO-,
https://spectrabase.com/spectrum/GW6Ar91H4fm
18. NORMAN Suspect List Exchange

LICENSE
Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
https://creativecommons.org/licenses/by/4.0/
NORMAN Suspect List Exchange Classification
https://www.norman-network.com/nds/SLE/
19. Springer Nature

https://pubchem.ncbi.nlm.nih.gov/substance/?source=15745&sourceid=11051242-695744201
20. Wikidata
LICENSE
CCZero
https://creativecommons.org/publicdomain/zero/1.0/
dichloroxylenol
https://www.wikidata.org/wiki/Q27260885
21. PubChem
https://pubchem.ncbi.nlm.nih.gov
22. Medical Subject Headings (MeSH)

LICENSE
Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
https://www.nlm.nih.gov/copyright.html
dichloroxylenol
https://www.ncbi.nlm.nih.gov/mesh/67014467
MeSH Tree
http://www.nlm.nih.gov/mesh/meshhome.html
23. UN Globally Harmonized System of Classification and Labelling of Chemicals (GHS)

GHS Classification Tree
http://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
24. EPA Substance Registry Services

LICENSE
EPA SRS List Classification

https://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
25. PATENTSCOPE (WIPO)

SID 403432075
https://pubchem.ncbi.nlm.nih.gov/substance/403432075

2,4 Dichloro 3,5 Dimethylphenol - C8H8Cl2O PubChem

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Find Similar Structures

Laboratory Chemical Safety Summary (LCSS) Datasheet

Molecular Formula C8H8Cl2O

Molecular Weight 191.05

2 Names and Identifiers

2.1.1 IUPAC Name

2.1.4 Canonical SMILES

2.2 Molecular Formula

2.3 Other Identifiers

2.3.2 European Community (EC) Number

European Chemicals Agency (ECHA)

European Chemicals Agency (ECHA)

2.3.3 NSC Number

FDA Global Substance Registration System (GSRS)

2.3.5 DSSTox Substance ID

2.3.6 Nikkaji Number

Japan Chemical Substance Dictionary (Nikkaji)

2.3.8 NCI Thesaurus Code

NCI Thesaurus (NCIt)

2.4.1 MeSH Entry Terms

Medical Subject Headings (MeSH)

2.4.2 Depositor-Supplied Synonyms

2,4-Dichloro-3,5-dimethylphenol Phenol, 2,4-dichloro-3,5-dimethyl- Dichlorxylenolum DICHLOROXYLENOL [MI] DICHLOROXYLENOL [WHO-DD] NCGC00248333-01 W

3 Chemical and Physical Properties

Property Name Property Value Reference

Molecular Weight 191.05 Computed by PubChem 2.1 (PubChem release 2021.05.07)

XLogP3-AA 3.6 Computed by XLogP3 3.0 (PubChem release 2021.05.07)

Rotatable Bond Count 0 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)

Exact Mass 189.9952203 Computed by PubChem 2.1 (PubChem release 2021.05.07)

Monoisotopic Mass 189.9952203 Computed by PubChem 2.1 (PubChem release 2021.05.07)

Heavy Atom Count 11 Computed by PubChem

Formal Charge 0 Computed by PubChem

Complexity 140 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)

Isotope Atom Count 0 Computed by PubChem

Defined Atom Stereocenter Count 0 Computed by PubChem

Undefined Atom Stereocenter Count 0 Computed by PubChem

Defined Bond Stereocenter Count 0 Computed by PubChem

Undefined Bond Stereocenter Count 0 Computed by PubChem

Covalently-Bonded Unit Count 1 Computed by PubChem

Compound Is Canonicalized Yes Computed by PubChem (release 2021.05.07)

3.2 Experimental Properties

3.2.1 Physical Description

Solid; [Merck Index] White or cream colored crystalline powder; [MSDSonline]

Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

CRYSTALS FROM PETROLEUM ETHER

Hazardous Substances Data Bank (HSDB)

3.2.3 Melting Point

Hazardous Substances Data Bank (HSDB)

Hazardous Substances Data Bank (HSDB)

Hazardous Substances Data Bank (HSDB)

Hazardous Substances Data Bank (HSDB)

3.2.6 Other Experimental Properties

Hazardous Substances Data Bank (HSDB)

3.2.7 Chemical Classes

Other Uses -> Biocides/Disinfectants

Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

4.1.1 13C NMR Spectra

Instrument Name Varian CFT-20

4.2 Mass Spectrometry

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NIST Number 292110