3-(trifluoromethyl)benzene-1-carbothioamide

• ChemBase ID: 100281
• Molecular Formular: C8H6F3NS
• Molecular Mass: 205.2001496
• Monoisotopic Mass: 205.01730486
• SMILES: FC(c1cccc(c1)C(=S)N)(F)F
• Canonical SMILES: NC(=S)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
• InChIKey: WOJQBHSZMFRQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(trifluoromethyl)benzenecarbothioamide
• Synonyms: 3-(Trifluoromethyl)benzenecarbothioamide; 3-(Trifluoromethyl)thiobenzamide 95+%; 3-(Trifluoromethyl)thiobenzamide; 3-(trifluoromethyl)benzene-1-carbothioamide; 3-(三氟甲基)硫代苯甲酰胺

Database IDs

• CAS Number: 53515-17-6
• EC Number: None
• MDL Number: MFCD01567258
• PubChem SID: 162086376
• PubChem CID: 2777849

CALCULATED PROPERTIES

• Acid pKa: 12.2196455
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5916042
• LogD (pH = 7.4): 2.59161
• Log P: 2.5916042
• Molar Refractivity: 49.101 cm^3
• Polarizability: 17.604778 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C; 70 - 72°C
• Hydrophobicity(logP): 2.741

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Stench/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%