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

• ChemBase ID: 312520
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: c1(ncc[nH]1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C10H7ClN2O/c11-8-3-1-7(2-4-8)9(14)10-12-5-6-13-10/h1-6H,(H,12,13)
• InChIKey: DRMOGKAKDDNQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62457-94-7
• MDL Number: MFCD04110656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2737546
• LogD (pH = 7.4): 2.2944465
• Log P: 2.2957184
• Molar Refractivity: 53.8703 cm^3
• Polarizability: 20.681808 Å^3
• Polar Surface Area: 45.75 Å^2