2-(2-chlorophenyl)ethanethioamide

• ChemBase ID: 296285
• Molecular Formular: C8H8ClNS
• Molecular Mass: 185.67382
• Monoisotopic Mass: 185.00659794
• SMILES: c1ccc(c(c1)CC(=S)N)Cl
• Canonical SMILES: NC(=S)Cc1ccccc1Cl
• InChI: InChI=1S/C8H8ClNS/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: GNGSSBBHSWKFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 673476-96-5
• EC Number: None
• MDL Number: MFCD00278248
• PubChem SID: 180681816
• PubChem CID: 2806785

CALCULATED PROPERTIES

• Acid pKa: 12.577668
• 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: 20.44338 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 97%