5-chloro-4-methyl-2-phenyl-1H-imidazole

• ChemBase ID: 803495
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: [nH]1c(nc(c1Cl)C)c1ccccc1
• Canonical SMILES: Cc1nc([nH]c1Cl)c1ccccc1
• InChI: InChI=1S/C10H9ClN2/c1-7-9(11)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)
• InChIKey: MPFCOSANGJQRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methyl-2-phenyl-1H-imidazole
• IUPAC Traditional name: 4-chloro-5-methyl-2-phenyl-3H-imidazole
• Synonyms: 5-CHLORO-4-METHYL-2-PHENYL-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 11.142299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2428522
• LogD (pH = 7.4): 2.3286817
• Log P: 2.3299716
• Molar Refractivity: 63.5118 cm^3
• Polarizability: 21.05896 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%