6-chloro-2-phenyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-ol

• ChemBase ID: 50709
• Molecular Formular: C14H8ClF3N2O
• Molecular Mass: 312.6743296
• Monoisotopic Mass: 312.02772523
• SMILES: n1c(n(c2c1cc(C(F)(F)F)c(c2)Cl)O)c1ccccc1
• Canonical SMILES: Clc1cc2c(cc1C(F)(F)F)nc(n2O)c1ccccc1
• InChI: InChI=1S/C14H8ClF3N2O/c15-10-7-12-11(6-9(10)14(16,17)18)19-13(20(12)21)8-4-2-1-3-5-8/h1-7,21H
• InChIKey: DXHGWRBJOFUASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-phenyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-ol
• IUPAC Traditional name: 6-chloro-2-phenyl-5-(trifluoromethyl)-1,3-benzodiazol-1-ol
• Synonyms: 6-Chloro-2-phenyl-5-(trifluoromethyl)-1H-1,3-benzimidazol-1-ol

Database IDs

• MDL Number: MFCD14581633
• PubChem SID: 162055472
• PubChem CID: 50853268

CALCULATED PROPERTIES

• Acid pKa: 10.311852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.089946
• LogD (pH = 7.4): 4.0927086
• Log P: 4.0938625
• Molar Refractivity: 84.0239 cm^3
• Polarizability: 28.429735 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 248 (dec) °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%