CAS 39088-65-8 4-(Mercaptomethyl)benzoic acid (HCID 585039)

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Basic information

CAS: 39088-65-8
Standard SMILES: O=C(O)c1ccc(CS)cc1
InChIKey: KCTZYAAHUYSVON-UHFFFAOYSA-N
Molecular formula: C8H8O2S
Average molar mass: 168.21 g/mol
Monoisotopic mass: 168.0245005

Names & identifiers

Preferred name: 4-(Mercaptomethyl)benzoic acid
IUPAC: 4-(sulfanylmethyl)benzoic acid
English name: 4-(mercaptomethyl)benzoic acid
Molecular formula: C8H8O2S
Molecular weight: 168.21

Names & synonyms

4-(Mercaptomethyl)benzoic acid39088-65-8EINECS 254-286-9DTXSID20192335RefChem:97479DTXCID30114826254-286-94-(Sulfanylmethyl)benzoic acidMFCD000863864-mercaptomethylbenzoic acidthio-p-toluic acid4-(mercaptomethyl)benzoicacid

Show more names

4-(sulfanylmethyl)benzoate4-(sulfanylmethyl)benzoicaci

SCHEMBL315781SCHEMBL8875452Benzoic acid, 4-mercaptomethyl-4-(Sulfanylmethyl)benzoic acid #HMS1783B06Benzoic acid, 4-(mercaptomethyl)-PBA08865AKOS008968713

Database identifiers

CAS: 39088-65-8
PubChem CID: 585039
DTXSID: DTXSID20192335
EC Number: 254-286-9
Nikkaji: J261.305K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 176 °C · 176 °C
Boiling point: 336.8 · 336.8±25.0 °C(Predicted)
Density: 1.271 · 1.271±0.06 g/cm3(Predicted)
pka: 4.2 · 4.20±0.10(Predicted)
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 315 · H315-H319-H413-H372
Precautionary statements: 501 · P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS09
Hazard statements: H315-H319-H413-H372
Precautionary statements: P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313