Methyl 4-sulfanylbenzoate

HCID 237573

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Basic information

CAS: 6302-65-4
Standard SMILES: COC(=O)c1ccc(S)cc1
InChIKey: BTZOMWXSWVOOHG-UHFFFAOYSA-N
Molecular formula: C8H8O2S
Average molar mass: 168.21 g/mol
Monoisotopic mass: 168.0245005

Names & identifiers

Preferred name: Methyl 4-sulfanylbenzoate
IUPAC: methyl 4-sulfanylbenzoate
English name: Methyl 4-Mercaptobenzoate
Molecular formula: C8H8O2S
Molecular weight: 168.21

Names & synonyms

methyl 4-sulfanylbenzoateDTXSID80285272RefChem:816581DTXCID00236423838-893-1METHYL 4-MERCAPTOBENZOATE6302-65-4Methyl4-mercaptobenzoate4-mercapto-benzoic acid methyl esterMFCD018634234-Mercaptobenzoic acid methyl esterp-(Carbomethoxy)benzenethiol

Show more names

NSC 412424-Mercapto-benzoicacidMethylester

4-(Carbomethoxy)thiophenolBenzoic acid, 4-mercapto-, methyl esterNSC41242methyl-4-mercaptobenzoateSCHEMBL197525SCHEMBL2455258CHEMBL4563829BTZOMWXSWVOOHG-UHFFFAOYSA-N

Database identifiers

CAS: 6302-65-4
PubChem CID: 237573
DTXSID: DTXSID80285272
ChEMBL: CHEMBL4563829
EC Number: 838-893-1
Nikkaji: J614.047E

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 27.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 33 · 33-36°C
Boiling point: 110 · 110-113°C/0.5mm
Density: 1.202 · 1.202±0.06 g/cm3(Predicted)
storage temp.: Refrigerator, Under Inert Atmosphere
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: solid
pka: 5.5 · 5.50±0.10(Predicted)
color: Off-white
Stability: Store in Freezer, Sensitive to Oxidation
CAS DataBase Reference: 6302 · 6302-65-4
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2930909899
Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405