1-[(4-bromophenyl)methyl]-1H-imidazole

• ChemBase ID: 92526
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1cn(cc1)Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C10H9BrN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
• InChIKey: MZJSYLIOMLCYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-1H-imidazole
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]imidazole
• Synonyms: 1-(4-bromobenzyl)-1H-imidazole; 1-(4-Bromobenzyl)-1H-imidazole 97%

Database IDs

• CAS Number: 72459-46-2
• MDL Number: MFCD06421442
• PubChem SID: 162079224
• PubChem CID: 2989557

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0435143
• LogD (pH = 7.4): 2.5081131
• Log P: 2.5716777
• Molar Refractivity: 56.1449 cm^3
• Polarizability: 21.24759 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%