4-bromo-1-(4-fluorophenyl)-1H-imidazole

• ChemBase ID: 799335
• Molecular Formular: C9H6BrFN2
• Molecular Mass: 241.0597432
• Monoisotopic Mass: 239.96983842
• SMILES: n1(cnc(c1)Br)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1cnc(c1)Br
• InChI: InChI=1S/C9H6BrFN2/c10-9-5-13(6-12-9)8-3-1-7(11)2-4-8/h1-6H
• InChIKey: BZRDUINZBROYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(4-fluorophenyl)-1H-imidazole
• IUPAC Traditional name: 4-bromo-1-(4-fluorophenyl)imidazole
• Synonyms: 4-bromo-1-(4-fluorophenyl)-1H-imidazole

Database IDs

• CAS Number: 623577-59-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8263185
• LogD (pH = 7.4): 2.8530335
• Log P: 2.8533869
• Molar Refractivity: 62.6878 cm^3
• Polarizability: 19.986889 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%