Basic information
- CAS
3996-30-3- Standard SMILES
Cc1cccc(SCC(=O)O)c1- InChIKey
SIBHZMYQOKCHQY-UHFFFAOYSA-N- Molecular formula
- C9H10O2S
- Average molar mass
- 182.24 g/mol
- Monoisotopic mass
- 182.04015073
Names & identifiers
- Preferred name
- (m-Tolylthio)-acetic acid
- IUPAC
- 2-(3-methylphenyl)sulfanylacetic acid
- English name
- 2-(m-Methylphenylthio)acetic acid
- Molecular formula
- C9H10O2S
- Molecular weight
- 182.24
Names & synonyms
m-Tolylthioacetic acidAcetic acid, (m-tolylthio)-(m-Tolylthio)-acetic acidZMK0I6P7H6Acetic acid, ((3-methylphenyl)thio)-Acetic acid, [(3-methylphenyl)thio]-Acetic acid, 2-((3-methylphenyl)thio)-UNII-ZMK0I6P7H6NSC 100921NSC-100921DTXSID8063258((3-METHYLPHENYL)THIO)ACETIC ACID
Show more names
(m-Tolylthio)acetic acid2-(m-Methylphenylthio)acetic acid[(3-methylphenyl)sulfanyl]acetic acid2-[(3-methylphenyl)sulfanyl]acetic acid
2-((3-METHYLPHENYL)THIO)ACETIC ACID2-[(3-Methylphenyl)thio]acetic acidAcetic acid, 2-[(3-methylphenyl)thio]-RefChem:196559DTXCID5039696Acetic acid, (m-tolylthio)-(8CI)2-(m-Tolylthio)acetic acid3996-30-3
Database identifiers
- CAS
3996-30-3- PubChem CID
- 77613
- DTXSID
DTXSID8063258- UNII
- ZMK0I6P7H6
- Nikkaji
- J25.206I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Melting point
- 65 · 65-67.5 °C
- Boiling point
- 322 · 322.0±25.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 3.73 · 3.73±0.10(Predicted)
- FDA UNII
- 0 I6P7H6 · ZMK0I6P7H6
- EPA Substance Registry System
- Acetic acid, [(3-methylphenyl)thio]- (3996-30-3)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-[(3-methylphenyl)thio]-: INACTIVE
Upstream & downstream products
Downstream products
Suppliers6 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
上海书亚医药科技有限公司400-685-9117 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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