CAS 2362-64-3 4-Methoxybenzenecarbothioamide (HCID 736827)

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Basic information

CAS: 2362-64-3
Standard SMILES: COc1ccc(C(N)=S)cc1
InChIKey: WKWVTPKUHJOVTI-UHFFFAOYSA-N
Molecular formula: C8H9NOS
Average molar mass: 167.23 g/mol
Monoisotopic mass: 167.04048491

Names & identifiers

Preferred name: 4-Methoxybenzenecarbothioamide
IUPAC: 4-methoxybenzenecarbothioamide
English name: 4-Methoxythiobenzamide
Molecular formula: C8H9NOS
Molecular weight: 167.23

Names & synonyms

4-Methoxythiobenzamide4-methoxybenzenecarbothioamideRefChem:524720607-252-6InChI=1/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,112362-64-34-methoxybenzothioamideBenzenecarbothioamide, 4-methoxy-4-methoxybenzene-1-carbothioamidep-Methoxythiobenzamide4-Methoxy-thiobenzamideThio-p-anisamide

Show more names

p-Anisamide,thio-OTAVA-BB BB7020331318p-MethoxybenzothiamidePARA-METHOXYTHIOBENZAMIDE4-Methoxythiobenzamide 97%4-Methoxythiobenzamide,98%

MFCD000409934-methoxythio Benzamide4-methoxybenzo-thioamide(4-methoxy)thiobenzamide4-Methoxythiobenzamide, 97%SCHEMBL201860DTXSID80178296HMS2522L13

Database identifiers

CAS: 2362-64-3
PubChem CID: 736827
DTXSID: DTXSID80178296
ChEMBL: CHEMBL31156
EC Number: 607-252-6
Nikkaji: J265.479B

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 67.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 141

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP1.63

Physicochemical properties

Melting point: 145 · 145-149 °C(lit.)
Boiling point: 288.5 · 288.5±42.0 °C(Predicted)
Density: 1.194 · 1.194±0.06 g/cm3(Predicted)
storage temp.: Refrigerator (+4°C)
solubility: 30 mg/ml; · DMF: 30 mg/ml; DMF:PBS (pH 7.2) (1:9): 0.1 mg/ml; DMSO: 25 mg/ml; Ethanol: 1.4 mg/ml
form: A crystalline solid
pka: 13.02 · 13.02±0.29(Predicted)
color: Light yellow to yellow
BRN: 1072444 · 1072444
InChI: 1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11)
InChIKey: WKWVTPKUHJOVTI-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (13.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 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 (13.3%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 29309090
risk_code: 43-20/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 36-9
Storage Class: 11 - Combustible Solids
packing_group: II
Hazard statements: H317
Hazard Classifications: Skin Sens. 1
Precautionary statements: P280

Chemistry & industry

Applications

Description4-methoxythio Benzamide is a synthetic intermediate useful for pharmaceutical synthesis. Thiobenzamides, including 4-methoxythio benzamide, are potent hepatotoxins in vivo.

Uses4-Methoxybenzenecarbothioamide is a synthetic intermediate useful for pharmaceutical synthesis, which can be synthesized by 4-methoxy benzamide and phosphorus pentasulfide reactions[1].