3-[4-bromo-6-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]propan-1-ol

• ChemBase ID: 100482
• Molecular Formular: C11H10BrF3N2O
• Molecular Mass: 323.1091096
• Monoisotopic Mass: 321.99285961
• SMILES: [nH]1c2c(c(cc(c2)C(F)(F)F)Br)nc1CCCO
• Canonical SMILES: OCCCc1nc2c([nH]1)cc(cc2Br)C(F)(F)F
• InChI: InChI=1S/C11H10BrF3N2O/c12-7-4-6(11(13,14)15)5-8-10(7)17-9(16-8)2-1-3-18/h4-5,18H,1-3H2,(H,16,17)
• InChIKey: MBIDMDLISUPTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-bromo-6-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]propan-1-ol
• IUPAC Traditional name: 3-[4-bromo-6-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]propan-1-ol
• Synonyms: 4-Bromo-2-(3-hydroxypropyl)-6-(trifluoromethyl)benzimidazole 97%

Database IDs

• CAS Number: 175135-16-7
• MDL Number: MFCD00067736
• PubChem SID: 162086671
• PubChem CID: 2736344

CALCULATED PROPERTIES

• Acid pKa: 11.925422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4996166
• LogD (pH = 7.4): 2.7335
• Log P: 2.7375958
• Molar Refractivity: 64.1623 cm^3
• Polarizability: 24.831404 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C

Safety Information

• Storage Warning: Irritant