CAS 58952-14-0 3,4-Dimethoxythiobenzamide (HCID 2758490)

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Basic information

CAS: 58952-14-0
Standard SMILES: COc1ccc(C(N)=S)cc1OC
InChIKey: KAOGWKRVOAXQDX-UHFFFAOYSA-N
Molecular formula: C9H11NO2S
Average molar mass: 197.26 g/mol
Monoisotopic mass: 197.05104959

Names & identifiers

Preferred name: 3,4-Dimethoxythiobenzamide
IUPAC: 3,4-dimethoxybenzenecarbothioamide
English name: 3,4-Dimethoxy-thiobenzamide
Molecular formula: C9H11NO2S
Molecular weight: 197.26

Names & synonyms

3,4-Dimethoxythiobenzamide58952-14-0DTXSID50374349RefChem:271145DTXCID403253803,4-Dimethoxybenzothioamide3,4-dimethoxybenzenecarbothioamide3,4-dimethoxy-thiobenzamide3,4-dimethoxybenzene-1-carbothioamideMFCD04973329amino(3,4-dimethoxyphenyl)methane-1-thioneBenzenecarbothioamide,3,4-dimethoxy-

Show more names

AKOS BBS-00004464Benzenecarbothioamide, 3,4-dimethoxy-Benzenecarbothioamide, 3,4-dimethoxy- (9CI)

thioveratramidethioveratrimidic acidSCHEMBL5039284SCHEMBL28034514KAOGWKRVOAXQDX-UHFFFAOYSA-NSBB040953AKOS000203489AS-44310

Database identifiers

CAS: 58952-14-0
PubChem CID: 2758490
DTXSID: DTXSID50374349
EC Number: 674-735-6
Nikkaji: J1.796.965J

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 76.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 186

Physicochemical properties

Melting point: 181 · 181-182℃
Boiling point: 321 ℃ · 321℃
Density: 1.202 · 1.202
Flash point: 148 ℃ · 148℃
pka: 12.744 · 12.744±0.29(predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 h-P305+P351+P338 · P280h-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.