2-(4-bromobenzoyl)-1H-imidazole

• ChemBase ID: 312554
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: c1(ncc[nH]1)C(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C10H7BrN2O/c11-8-3-1-7(2-4-8)9(14)10-12-5-6-13-10/h1-6H,(H,12,13)
• InChIKey: JEBOSSBCWOPJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzoyl)-1H-imidazole
• IUPAC Traditional name: 2-(4-bromobenzoyl)-1H-imidazole
• Synonyms: (4-bromophenyl)(1H-imidazol-2-yl)methanone

Database IDs

• CAS Number: 915921-68-5
• MDL Number: MFCD08548430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.438481
• LogD (pH = 7.4): 2.4591532
• Log P: 2.4604263
• Molar Refractivity: 56.6883 cm^3
• Polarizability: 21.612791 Å^3
• Polar Surface Area: 45.75 Å^2