2-bromo-1-phenyl-1H-imidazole

• ChemBase ID: 101537
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1(c(ncc1)Br)c1ccccc1
• Canonical SMILES: Brc1nccn1c1ccccc1
• InChI: InChI=1S/C9H7BrN2/c10-9-11-6-7-12(9)8-4-2-1-3-5-8/h1-7H
• InChIKey: KKPQUNLAAJJUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-phenyl-1H-imidazole
• IUPAC Traditional name: 2-bromo-1-phenylimidazole
• Synonyms: 2-bromo-1-phenyl-1H-imidazole

Database IDs

• CAS Number: 1034566-05-6
• MDL Number: MFCD12198120
• PubChem SID: 162088838
• PubChem CID: 45594301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6406472
• LogD (pH = 7.4): 2.6608357
• Log P: 2.6611
• Molar Refractivity: 61.6312 cm^3
• Polarizability: 20.236609 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%