CAS 2462-02-4 2-Mercapto-1-phenylethanone (HCID 11073609)

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Basic information

CAS: 2462-02-4
Standard SMILES: O=C(CS)c1ccccc1
InChIKey: DIYFBIOUBFTQJU-UHFFFAOYSA-N
Molecular formula: C8H8OS
Average molar mass: 152.22 g/mol
Monoisotopic mass: 152.02958588

Names & identifiers

Preferred name: 2-Mercapto-1-phenylethanone
IUPAC: 1-phenyl-2-sulfanylethanone
English name: 2-Mercapto-1-phenylethanone
Molecular formula: C8H8OS
Molecular weight: 152.21

Names & synonyms

2-mercapto-1-phenylethanone2462-02-4DTXSID80454168RefChem:262388DTXCID404049871-phenyl-2-sulfanylethan-1-one1-PHENYL-2-SULFANYLETHANONE2-mercaptoacetophenoneEthanone, 2-mercapto-1-phenyl-MFCD006614582-mercapto acetophenone1-phenyl-2-sulfanyl-ethanone

Show more names

SCHEMBL108519SCHEMBL1654134SCHEMBL283856152-mercapto-1-phenylethan-1-oneDIYFBIOUBFTQJU-UHFFFAOYSA-NAKOS015950885DB-293184EN300-98345

Database identifiers

CAS: 2462-02-4
PubChem CID: 11073609
DTXSID: DTXSID80454168
Nikkaji: J445.767F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 18.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 23 · 23-24 °C
Boiling point: 116 · 116-122 °C(Press: 4 Torr)
Density: 1.1753 g/cm3 · 1.1753 g/cm3
pka: 8.11 · 8.11±0.10(Predicted)
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H332-H335-H334
Precautionary statements: 261 · P261-P264-P270-P271-P280-P285-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P342+P311-P362-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS08
Hazard statements: H302-H312-H315-H319-H332-H335-H334
Precautionary statements: P261-P264-P270-P271-P280-P285-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P342+P311-P362-P403+P233-P405-P501