3-(trifluoromethoxy)benzene-1-carbothioamide

• ChemBase ID: 296920
• Molecular Formular: C8H6F3NOS
• Molecular Mass: 221.1995496
• Monoisotopic Mass: 221.01221948
• SMILES: c1cc(cc(c1)OC(F)(F)F)C(=S)N
• Canonical SMILES: NC(=S)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NOS/c9-8(10,11)13-6-3-1-2-5(4-6)7(12)14/h1-4H,(H2,12,14)
• InChIKey: KGDKLGFSPGGSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(trifluoromethoxy)benzenecarbothioamide
• Synonyms: 3-(Trifluoromethoxy)thiobenzamide; 3-(三氟甲氧基)硫代苯甲酰胺

Database IDs

• MDL Number: MFCD09757590
• PubChem SID: 180682451
• PubChem CID: 45790721

CALCULATED PROPERTIES

• Acid pKa: 12.108166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1448674
• LogD (pH = 7.4): 3.1448748
• Log P: 3.1448672
• Molar Refractivity: 46.1976 cm^3
• Polarizability: 18.380941 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%