1-benzyl-4-bromo-1H-imidazole

• ChemBase ID: 294015
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: Brc1cn(Cc2ccccc2)cn1
• Canonical SMILES: Brc1ncn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H9BrN2/c11-10-7-13(8-12-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
• InChIKey: SEDUHBKZBAORFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-bromo-1H-imidazole
• IUPAC Traditional name: 1-benzyl-4-bromoimidazole
• Synonyms: 1-Benzyl-4-bromo-1H-imidazole

Database IDs

• CAS Number: 106848-38-8
• MDL Number: MFCD09033094
• PubChem SID: 180679546
• PubChem CID: 10354407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7227688
• LogD (pH = 7.4): 2.7764616
• Log P: 2.7771995
• Molar Refractivity: 56.9871 cm^3
• Polarizability: 21.307291 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%