2,5-bis(trifluoromethyl)benzene-1-carbothioamide

• ChemBase ID: 297164
• Molecular Formular: C9H5F6NS
• Molecular Mass: 273.1981192
• Monoisotopic Mass: 273.00468949
• SMILES: C(c1ccc(c(c1)C(=S)N)C(F)(F)F)(F)(F)F
• Canonical SMILES: NC(=S)c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F6NS/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H2,16,17)
• InChIKey: RUDIKJLKHXLNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(trifluoromethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)benzenecarbothioamide
• Synonyms: 2,5-Bis(trifluoromethyl)thiobenzamide

Database IDs

• CAS Number: 1186194-57-9
• MDL Number: MFCD09757524
• PubChem SID: 180682695
• PubChem CID: 45790933

CALCULATED PROPERTIES

• Acid pKa: 11.345251
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.469453
• LogD (pH = 7.4): 3.4694967
• Log P: 3.4694526
• Molar Refractivity: 55.0747 cm^3
• Polarizability: 19.150782 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°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: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%