Basic information
- CAS
18800-51-6- Standard SMILES
Cc1cccc(S)c1C- InChIKey
NDKJATAIMQKTPM-UHFFFAOYSA-N- Molecular formula
- C8H10S
- Average molar mass
- 138.23 g/mol
- Monoisotopic mass
- 138.05032149
Names & identifiers
- Preferred name
- 2,3-Xylenethiol
- IUPAC
- 2,3-dimethylbenzenethiol
- English name
- 2,3-dimethylbenzenethiol
- Molecular formula
- C8H10S
- Molecular weight
- 138.23
Names & synonyms
2,3-Dimethylbenzenethiol18800-51-6Benzenethiol, 2,3-dimethyl-2,3-XylenethiolW14R28GZJ0EINECS 242-586-2DTXSID9066417RefChem:442641DTXCID2035938242-586-22,3-DIMETHYLTHIOPHENOL2,3-Dimethyl Thiophenol
Show more names
2,3-Dimethyl ThiopheBenzenethiol, dimethyl-Vortioxetine Impurity 482,3-dimethylbenzenethiophenol2, 3-dimethyl phenylthiophenol(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methoxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid methyl ester
2,3-Dimethylbenzene-1-thiolMFCD00040224xylyl mercaptan2,3-Dimethylbenzenethiol #UNII-W14R28GZJ0SCHEMBL21520SCHEMBL186618SCHEMBL9262042
Database identifiers
- CAS
18800-51-6- PubChem CID
- 87798
- DTXSID
DTXSID9066417- UNII
- W14R28GZJ0
- EC Number
- 242-586-2
- Nikkaji
- J155.600B
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 90.6
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- -30 °C · -30°C (estimate)
- Boiling point
- 213.67 °C · 213.67°C (estimate)
- Density
- 1.034 · 1.0340
- refractive index
- 1.5466 · 1.5466 (estimate)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 6.92 · 6.92±0.48(Predicted)
- Appearance
- Light yellow to brown Solid
- FDA UNII
- 14 R28GZJ0 · W14R28GZJ0
- EPA Substance Registry System
- 2 · Benzenethiol, 2,3-dimethyl- (18800-51-6)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H227 (100%): Combustible liquid [Warning Flammable liquids]
P210, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301+H311+H331-H315-H319
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenethiol, 2,3-dimethyl-: INACTIVE
Suppliers61 total
济南百隆化学有限公司[email protected] · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
河北贝克曼生物科技有限公司15961617865 15961617865 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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