4-(4-chlorophenyl)-5-methyl-1H-imidazole

• ChemBase ID: 816225
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: [nH]1cnc(c1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc[nH]c1C
• InChI: InChI=1S/C10H9ClN2/c1-7-10(13-6-12-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
• InChIKey: MBKWNJVQSFBLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-5-methyl-1H-imidazole
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-methyl-1H-imidazole
• Synonyms: 4-(4-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE

Database IDs

• CAS Number: 65571-68-8

CALCULATED PROPERTIES

• Acid pKa: 14.024364
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9386585
• LogD (pH = 7.4): 2.6479473
• Log P: 2.6914575
• Molar Refractivity: 53.7315 cm^3
• Polarizability: 21.727129 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%