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

• ChemBase ID: 8916
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1cc(ccc1n1ccnc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C9H7BrN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H
• InChIKey: SERULNRLZWOYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10040-96-7
• MDL Number: MFCD00060489
• PubChem SID: 160972223
• PubChem CID: 2735604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0298257
• LogD (pH = 7.4): 2.4726143
• Log P: 2.505163
• Molar Refractivity: 61.6292 cm^3
• Polarizability: 20.134695 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%; 98%