5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 807654
• Molecular Formular: C9H5F3N2O
• Molecular Mass: 214.1440096
• Monoisotopic Mass: 214.03539745
• SMILES: c12[nH]c(nc1cc(cc2)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1[nH]c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-6-7(3-5)14-8(4-15)13-6/h1-4H,(H,13,14)
• InChIKey: UAXLBYYHIYNURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE, 5-TRIFLUOROMETHYL-

Database IDs

• CAS Number: 944903-91-7

CALCULATED PROPERTIES

• Acid pKa: 9.098137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5144663
• LogD (pH = 7.4): 2.5085218
• Log P: 2.5160925
• Molar Refractivity: 46.9902 cm^3
• Polarizability: 17.698761 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%