CAS 4869-59-4 Benzoic acid, 3-mercapto- (HCID 95737)

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Basic information

CAS: 4869-59-4
Standard SMILES: O=C(O)c1cccc(S)c1
InChIKey: RSFDFESMVAIVKO-UHFFFAOYSA-N
Molecular formula: C7H6O2S
Average molar mass: 154.19 g/mol
Monoisotopic mass: 154.00885043

Names & identifiers

Preferred name: Benzoic acid, 3-mercapto-
IUPAC: 3-sulfanylbenzoic acid
English name: 3-Mercaptobenzoic acid
Molecular formula: C7H6O2S
Molecular weight: 154.19

Names & synonyms

3-Mercaptobenzoic acid4869-59-4Benzoic acid, 3-mercapto-NSC 32021DTXSID80197583RefChem:118407DTXCID40120074610-432-7RSFDFESMVAIVKO-UHFFFAOYSA-N3-sulfanylbenzoic acid3-MercaptobenzoicAcidm-mercaptobenzoic acid

Show more names

3-MERCAPTOBENZOIC AC3-MercaptobenzoicAcid>Benzoic acid, 3-mercapto-3-Mercaptobenzoic acid 95%

MFCD002386363-carboxythiophenol3-Sulfanylbenzenecarboxylic acid3-Mercapto-benzoic acidCHEMBL291888NSC32021SCHEMBL403643-Mercaptobenzoic acid, 95%

Database identifiers

CAS: 4869-59-4
PubChem CID: 95737
DTXSID: DTXSID80197583
ChEMBL: CHEMBL291888
EC Number: 610-432-7
Nikkaji: J402.359E

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Physicochemical properties

Melting point: 144 · 144-147 °C (lit.)
Boiling point: 322.7 · 322.7±25.0 °C(Predicted)
Density: 1.345 · 1.345±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: soluble in Ether,Alcohol
form: powder to crystal
pka: 3.95 · 3.95±0.10(Predicted)
color: White to Light yellow to Light orange
Stability: Sensitive to Oxidation in Air
InChI: InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
InChIKey: RSFDFESMVAIVKO-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(S)=C1
CAS DataBase Reference: 4869 · 4869-59-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.