2-(trifluoromethyl)benzene-1-carbothioamide

• ChemBase ID: 100453
• Molecular Formular: C8H6F3NS
• Molecular Mass: 205.2001496
• Monoisotopic Mass: 205.01730486
• SMILES: S=C(c1c(cccc1)C(F)(F)F)N
• Canonical SMILES: NC(=S)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NS/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)
• InChIKey: MBSSSIMORFRLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 2-(trifluoromethyl)benzenecarbothioamide
• Synonyms: 2-(Trifluoromethyl)thiobenzamide; 2-(Trifluoromethyl)thiobenzamide; 2-(三氟甲基)苯-1-硫代苯甲酰胺

Database IDs

• CAS Number: 886496-67-9
• MDL Number: MFCD04973326
• PubChem SID: 162087810
• PubChem CID: 2060898

CALCULATED PROPERTIES

• Acid pKa: 11.769676
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5916045
• LogD (pH = 7.4): 2.5916207
• Log P: 2.5916042
• Molar Refractivity: 49.101 cm^3
• Polarizability: 17.60629 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: Irritant/Stench
• 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%