1-[(3-bromophenyl)methyl]-1H-imidazole

• ChemBase ID: 92522
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1cn(cc1)Cc1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)Cn1cncc1
• InChI: InChI=1S/C10H9BrN2/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7H2
• InChIKey: BGYZLOIBJCHCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]-1H-imidazole
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]imidazole
• Synonyms: 1-(3-bromobenzyl)-1H-imidazole; 1-(3-Bromobenzyl)-1H-imidazole 97%

Database IDs

• CAS Number: 72459-47-3
• MDL Number: MFCD08271919
• PubChem SID: 162079220
• PubChem CID: 10220337

CALCULATED PROPERTIES

• Molar Refractivity: 56.1449 cm^3
• Polarizability: 21.24772 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0435147
• LogD (pH = 7.4): 2.5081139
• Log P: 2.5716777

PROPERTIES

Physical Property

• Melting Point: 62.3-69.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%