3-chlorobenzene-1-carbothioamide

• ChemBase ID: 86533
• Molecular Formular: C7H6ClNS
• Molecular Mass: 171.64724
• Monoisotopic Mass: 170.99094788
• SMILES: S=C(c1cc(ccc1)Cl)N
• Canonical SMILES: Clc1cccc(c1)C(=S)N
• InChI: InChI=1S/C7H6ClNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: OQEBJXXIPHYYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzene-1-carbothioamide
• IUPAC Traditional name: 3-chlorobenzenecarbothioamide
• Synonyms: 3-Chlorothiobenzamide; 3-Chlorobenzenecarbothioamide; 3-Chlorothiobenzamide; 3-氯硫代苯甲酰胺

Database IDs

• CAS Number: 2548-79-0
• MDL Number: MFCD00276993
• PubChem SID: 162073649
• PubChem CID: 737238

CALCULATED PROPERTIES

• Acid pKa: 12.201686
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3178005
• LogD (pH = 7.4): 2.3178065
• Log P: 2.3178003
• Molar Refractivity: 47.9321 cm^3
• Polarizability: 18.392408 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 97%; 98%