1-[(4-chlorophenyl)methyl]-1H-imidazole

• ChemBase ID: 82850
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1cn(Cc2ccc(cc2)Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C10H9ClN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
• InChIKey: RPLWYOLCHGTNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-imidazole
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]imidazole
• Synonyms: 1-(4-chlorobenzyl)-1H-imidazole

Database IDs

• MDL Number: MFCD01570524
• PubChem SID: 162069969
• PubChem CID: 2779191

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8788062
• LogD (pH = 7.4): 2.3434052
• Log P: 2.4069695
• Molar Refractivity: 53.3269 cm^3
• Polarizability: 20.354671 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true