2-bromo-1-[4-(4-methyl-1H-imidazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 293653
• Molecular Formular: C12H11BrN2O
• Molecular Mass: 279.13254
• Monoisotopic Mass: 278.00547498
• SMILES: Cc1cn(c2ccc(C(=O)CBr)cc2)cn1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)n1cnc(c1)C
• InChI: InChI=1S/C12H11BrN2O/c1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13/h2-5,7-8H,6H2,1H3
• InChIKey: LKQQZQZAQABIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(4-methyl-1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone
• Synonyms: 2-Bromo-1-(4-(4-methyl-1H-imidazol-1-yl)phenyl)ethanone

Database IDs

• CAS Number: 810662-38-5
• MDL Number: MFCD09834728
• PubChem SID: 180679184
• PubChem CID: 25067305

CALCULATED PROPERTIES

• Acid pKa: 15.898102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4787886
• LogD (pH = 7.4): 2.118462
• Log P: 2.148267
• Molar Refractivity: 76.7374 cm^3
• Polarizability: 25.565552 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%