2-(4-chlorophenyl)ethanethioamide

• ChemBase ID: 81434
• Molecular Formular: C8H8ClNS
• Molecular Mass: 185.67382
• Monoisotopic Mass: 185.00659794
• SMILES: S=C(Cc1ccc(cc1)Cl)N
• Canonical SMILES: NC(=S)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: QHCDYIRWTPEABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)ethanethioamide
• IUPAC Traditional name: 2-(4-chlorophenyl)ethanethioamide
• Synonyms: 2-(4-Chlorophenyl)thioacetamide; 2-(4-chlorophenyl)ethanethioamide; 2-(4-氯苯基)硫代乙酰胺

Database IDs

• CAS Number: 17518-48-8
• EC Number: None
• MDL Number: MFCD00278249
• PubChem SID: 162068553
• PubChem CID: 2734827

CALCULATED PROPERTIES

• Acid pKa: 12.563889
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2979658
• LogD (pH = 7.4): 2.2979684
• Log P: 2.2979658
• Molar Refractivity: 51.9835 cm^3
• Polarizability: 20.439817 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130°C; 129-130°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 90%; 97%