4-chloro-3-(trifluoromethyl)benzene-1-carbothioamide

• ChemBase ID: 297180
• Molecular Formular: C8H5ClF3NS
• Molecular Mass: 239.6452096
• Monoisotopic Mass: 238.97833251
• SMILES: C(c1cc(ccc1Cl)C(=S)N)(F)(F)F
• Canonical SMILES: NC(=S)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H5ClF3NS/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: MPBUEWPKJPREPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(trifluoromethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-chloro-3-(trifluoromethyl)benzenecarbothioamide
• Synonyms: 4-Chloro-3-(trifluoromethyl)thiobenzamide

Database IDs

• CAS Number: 1315339-86-6
• MDL Number: MFCD09757541
• PubChem SID: 180682711
• PubChem CID: 46779087

CALCULATED PROPERTIES

• Acid pKa: 11.995438
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.195649
• LogD (pH = 7.4): 3.1956587
• Log P: 3.195649
• Molar Refractivity: 53.9058 cm^3
• Polarizability: 19.595463 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• 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%