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

• ChemBase ID: 804281
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: [nH]1c(nc(c1c1ccccc1)C)Cl
• Canonical SMILES: Cc1nc([nH]c1c1ccccc1)Cl
• InChI: InChI=1S/C10H9ClN2/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)
• InChIKey: ONCQJLHEAVCLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-99-1

CALCULATED PROPERTIES

• Acid pKa: 10.812894
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.457641
• LogD (pH = 7.4): 2.4671154
• Log P: 2.4673867
• Molar Refractivity: 53.6439 cm^3
• Polarizability: 21.80409 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%