3,5-bis(trifluoromethyl)benzene-1-carbothioamide

• ChemBase ID: 101579
• Molecular Formular: C9H5F6NS
• Molecular Mass: 273.1981192
• Monoisotopic Mass: 273.00468949
• SMILES: C(c1cc(C(F)(F)F)cc(C(=S)N)c1)(F)(F)F
• Canonical SMILES: NC(=S)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F6NS/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)
• InChIKey: OWYYZIVORPIBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzenecarbothioamide
• Synonyms: 3,5-Bis(trifluoromethyl)thiobenzamide; 3,5-di(trifluoromethyl)benzene-1-carbothioamide; 3,5-二(三氟甲基)硫代苯甲酰胺

Database IDs

• CAS Number: 317319-15-6
• MDL Number: MFCD00278692
• PubChem SID: 162087124
• PubChem CID: 2806924

CALCULATED PROPERTIES

• Acid pKa: 11.783829
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4694529
• LogD (pH = 7.4): 3.4694686
• Log P: 3.4694526
• Molar Refractivity: 55.0747 cm^3
• Polarizability: 19.149399 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°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%