5-bromo-4-phenyl-1H-imidazole

• ChemBase ID: 311502
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1(c([nH]cn1)Br)c1ccccc1
• Canonical SMILES: Brc1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C9H7BrN2/c10-9-8(11-6-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)
• InChIKey: WWEWUNPNFOWRQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-phenyl-1H-imidazole
• IUPAC Traditional name: 4-bromo-5-phenyl-3H-imidazole
• Synonyms: 5-bromo-4-phenyl-1H-imidazole

Database IDs

• CAS Number: 858514-11-1
• MDL Number: MFCD20503001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2678964
• LogD (pH = 7.4): 2.3556714
• Log P: 2.3569596
• Molar Refractivity: 51.1818 cm^3
• Polarizability: 20.830597 Å^3
• Polar Surface Area: 28.68 Å^2