1-[4-(bromomethyl)phenyl]-1H-imidazole

• ChemBase ID: 292519
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: BrCc1ccc(cc1)n1ccnc1
• Canonical SMILES: BrCc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C10H9BrN2/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H,7H2
• InChIKey: KCZZPPIXSBGIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(bromomethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-[4-(bromomethyl)phenyl]imidazole
• Synonyms: 1-(4-(Bromomethyl)phenyl)-1H-imidazole

Database IDs

• CAS Number: 143426-54-4
• PubChem SID: 180678050
• PubChem CID: 70701040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2945634
• LogD (pH = 7.4): 1.8976237
• Log P: 1.9356
• Molar Refractivity: 66.8568 cm^3
• Polarizability: 21.86484 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%