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

• ChemBase ID: 245463
• Molecular Formular: C10H10F2N2O
• Molecular Mass: 212.1960064
• Monoisotopic Mass: 212.07611939
• SMILES: n1(c(nc2c1cccc2)C(O)C)C(F)F
• Canonical SMILES: CC(c1nc2c(n1C(F)F)cccc2)O
• InChI: InChI=1S/C10H10F2N2O/c1-6(15)9-13-7-4-2-3-5-8(7)14(9)10(11)12/h2-6,10,15H,1H3
• InChIKey: UOOOFUIKYLLQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660529
• PubChem SID: 164301373
• PubChem CID: 4961849

CALCULATED PROPERTIES

• Acid pKa: 13.787967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2707675
• LogD (pH = 7.4): 2.284343
• Log P: 2.2845192
• Molar Refractivity: 50.5109 cm^3
• Polarizability: 20.21946 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%