4-bromo-2-phenyl-1H-imidazole

• ChemBase ID: 60402
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1c([nH]cc1Br)c1ccccc1
• Canonical SMILES: Brc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C9H7BrN2/c10-8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)
• InChIKey: IXVCTTCVYGDFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-phenyl-1H-imidazole
• IUPAC Traditional name: 4-bromo-2-phenyl-1H-imidazole
• Synonyms: 4-Bromo-2-phenyl-1H-imidazole

Database IDs

• MDL Number: MFCD09842484
• PubChem SID: 162026143
• PubChem CID: 13047426

CALCULATED PROPERTIES

• Acid pKa: 11.241653
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8306148
• LogD (pH = 7.4): 2.85346
• Log P: 2.8538208
• Molar Refractivity: 62.5794 cm^3
• Polarizability: 20.188656 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false