4-(2-bromophenyl)-1H-imidazole

• ChemBase ID: 56092
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1(nc[nH]c1)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1c[nH]cn1
• InChI: InChI=1S/C9H7BrN2/c10-8-4-2-1-3-7(8)9-5-11-6-12-9/h1-6H,(H,11,12)
• InChIKey: FELOTSCACKQLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenyl)-1H-imidazole
• IUPAC Traditional name: 4-(2-bromophenyl)-1H-imidazole
• Synonyms: 4-(2-Bromophenyl)-1H-imidazole

Database IDs

• CAS Number: 450415-78-8
• MDL Number: MFCD08236774; MFCD08688830
• PubChem SID: 162060855
• PubChem CID: 11816925

CALCULATED PROPERTIES

• Acid pKa: 13.411327
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2052336
• LogD (pH = 7.4): 2.6446762
• Log P: 2.656604
• Molar Refractivity: 51.3998 cm^3
• Polarizability: 20.781487 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