3-(1H-1,3-benzodiazol-2-yl)-1,1,1-trifluoropropan-2-one

• ChemBase ID: 229157
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)8(16)5-9-14-6-3-1-2-4-7(6)15-9/h1-4H,5H2,(H,14,15)
• InChIKey: HJYPHXMVQPUHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1,1,1-trifluoropropan-2-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1,1,1-trifluoropropan-2-one
• Synonyms: 3-(1H-benzimidazol-2-yl)-1,1,1-trifluoroacetone; 3-(1H-Benzoimidazol-2-yl)-1,1,1-trifluoro-propan-2-one

Database IDs

• CAS Number: 782-55-8
• MDL Number: MFCD03992419; MFCD03150234
• PubChem SID: 164285067
• PubChem CID: 338981

CALCULATED PROPERTIES

• Acid pKa: 7.3166347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7156727
• LogD (pH = 7.4): 2.3812752
• Log P: 2.7367513
• Molar Refractivity: 50.3146 cm^3
• Polarizability: 19.523064 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.412

Product Information

• Purity: 95%