Basic information
- CAS
93-77-6- Standard SMILES
Cc1cc(SCC(=O)O)c(C)cc1Cl- InChIKey
OEEPIGFTISQIKQ-UHFFFAOYSA-N- Molecular formula
- C10H11ClO2S
- Average molar mass
- 230.71 g/mol
- Monoisotopic mass
- 230.01682827
Names & identifiers
- Preferred name
- Acetic acid, 2-((4-chloro-2,5-dimethylphenyl)thio)-
- IUPAC
- 2-(4-chloro-2,5-dimethylphenyl)sulfanylacetic acid
- English name
- [(4-chloro-2,5-dimethylphenyl)thio]acetic acid
- Molecular formula
- C10H11ClO2S
- Molecular weight
- 230.71
Names & synonyms
EINECS 202-274-9Acetic acid, ((4-chloro-2,5-dimethylphenyl)thio)-Acetic acid, [(4-chloro-2,5-dimethylphenyl)thio]-Acetic acid, 2-((4-chloro-2,5-dimethylphenyl)thio)-Acetic acid, 2-[(4-chloro-2,5-dimethylphenyl)thio]-RefChem:55207193-77-6[(4-Chloro-2,5-dimethylphenyl)thio]acetic acid2-((4-Chloro-2,5-dimethylphenyl)thio)acetic acid[(4-chloro-2,5-dimethylphenyl)sulfanyl]acetic acid2-(4-chloro-2,5-dimethylphenyl)sulfanylacetic acidMFCD00027386
Show more names
2,5-dimethyl-4-chlorophenylmercaptoacetic acid2-(4-chloro-2,5-dimethyl-phenyl)sulfanylethanoic acid
((4-Chloro-2,5-dimethylphenyl)thio)acetic acid2-[(4-chloro-2,5-dimethylphenyl)sulfanyl]acetic acid[(4-chloro-2,5-dimethylphenyl)thio]aceticacidSCHEMBL91674422-(4-CHLORO-2,5-DIMETHYLPHENYLTHIO)ACETIC ACIDDTXSID9059090AKOS016009500TS-03285
Database identifiers
- CAS
93-77-6- PubChem CID
- 66739
- DTXSID
DTXSID9059090- EC Number
- 202-274-9
- Nikkaji
- J182.096F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 196 °C · 196 °C
- Boiling point
- 355.3 · 355.3±42.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.41 · 3.41±0.10(Predicted)
- CAS DataBase Reference
- 93 · 93-77-6
- EPA Substance Registry System
- Acetic acid, [(4-chloro-2,5-dimethylphenyl)thio]- (93-77-6)
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-[(4-chloro-2,5-dimethylphenyl)thio]-: INACTIVE
Upstream & downstream products
Downstream products
Suppliers4 total
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
1 records
Compound notes
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