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

• ChemBase ID: 231362
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(C(=O)c2c(Cl)cccc2)n(ccn1)C
• Canonical SMILES: Clc1ccccc1C(=O)c1nccn1C
• InChI: InChI=1S/C11H9ClN2O/c1-14-7-6-13-11(14)10(15)8-4-2-3-5-9(8)12/h2-7H,1H3
• InChIKey: XUOHNXMVWFHIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorobenzoyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-(2-chlorobenzoyl)-1-methylimidazole
• Synonyms: (2-Chloro-phenyl)-(1-methyl-1H-imidazol-2-yl)-methanone

Database IDs

• CAS Number: 30148-26-6
• MDL Number: MFCD00792020
• PubChem SID: 164287272
• PubChem CID: 5011391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5044272
• LogD (pH = 7.4): 2.5192022
• Log P: 2.5193944
• Molar Refractivity: 58.767 cm^3
• Polarizability: 22.450836 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.244

Product Information

• Purity: 95%