[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]methanol

• ChemBase ID: 253140
• Molecular Formular: C9H8F2N2O
• Molecular Mass: 198.1694264
• Monoisotopic Mass: 198.06046933
• SMILES: n1(c(nc2c1cccc2)CO)C(F)F
• Canonical SMILES: OCc1nc2c(n1C(F)F)cccc2
• InChI: InChI=1S/C9H8F2N2O/c10-9(11)13-7-4-2-1-3-6(7)12-8(13)5-14/h1-4,9,14H,5H2
• InChIKey: YOTSXVUDIFYTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [1-(difluoromethyl)-1,3-benzodiazol-2-yl]methanol
• Synonyms: [1-(difluoromethyl)-1H-benzimidazol-2-yl]methanol

Database IDs

• MDL Number: MFCD08729211
• PubChem SID: 164309050
• PubChem CID: 16227642

CALCULATED PROPERTIES

• Acid pKa: 13.911995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6996747
• LogD (pH = 7.4): 1.7155484
• Log P: 1.715755
• Molar Refractivity: 46.017 cm^3
• Polarizability: 18.395712 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%