2-[(4-Methylphenyl)sulfanyl]acetic acid

HCID 59545

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Basic information

CAS: 3996-29-0
Standard SMILES: Cc1ccc(SCC(=O)O)cc1
InChIKey: XCRDQVBOVYWDPH-UHFFFAOYSA-N
Molecular formula: C9H10O2S
Average molar mass: 182.24 g/mol
Monoisotopic mass: 182.04015073

Names & identifiers

Preferred name: 2-[(4-Methylphenyl)sulfanyl]acetic acid
IUPAC: 2-(4-methylphenyl)sulfanylacetic acid
English name: 4-METHYL PHENYL THIOACETIC ACID
Molecular formula: C9H10O2S
Molecular weight: 182.24

Names & synonyms

3996-29-04-Methyl phenyl thioacetic acid2-(p-Tolylthio)acetic acid4-Methylphenylthioacetic acid2-[(4-methylphenyl)sulfanyl]acetic acid[(4-Methylphenyl)thio]acetic acid(p-Tolylthio)acetic acid2-(4-methylphenyl)sulfanylacetic acidMFCD00034675[(4-Methylphenyl)sulfanyl]acetic acid4-METHYL PHENYL THIOACETIC2-(4-methylphenylthio)acetic acid

Show more names

AKOS BBS-000004494-METHYL PHENYL THIO2-p-tolylethanethioic O-acid(4-Methyphenylthio)acetic acid(p-Methylphenyl)thioacetic Acid

2-(p-Tolylsulfanyl)acetic acidF2182-0140Acetic acid, [(4-methylphenyl)thio]-Enamine_000592NCIOpen2_000853SCHEMBL1660160RARECHEM AL BO 0410HMS1395K20

Database identifiers

CAS: 3996-29-0
PubChem CID: 59545
EC Number: 154-157-6
Nikkaji: J324.975A

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 62.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 79 · 79-83 °C(lit.)
Boiling point: 323.2 · 323.2±25.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
pka: 3.72 · 3.72±0.10(Predicted)
CAS DataBase Reference: 3996 · 3996-29-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
Hazard Codes: Xi
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2930909899 · 2930909899

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 · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2930909899
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319-H335
Precautionary statements: P271-P261-P280

Chemistry & industry

Upstream & downstream products

Downstream products

4-TOLUENESULFONYLACETIC ACID

Suppliers46 total

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Related reactions

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Compound notes

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