2-(4-chlorophenyl)-1H-imidazole

• ChemBase ID: 812990
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: [nH]1c(ncc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc[nH]1
• InChI: InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)
• InChIKey: HJCFDCKEUGZLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1H-imidazole
• IUPAC Traditional name: 2-(4-chlorophenyl)-1H-imidazole
• Synonyms: 2-(4-CHLORO-PHENYL)-1H-IMIDAZOLE

Database IDs

• CAS Number: 4205/5/4

CALCULATED PROPERTIES

• Acid pKa: 12.669327
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8030179
• LogD (pH = 7.4): 2.453042
• Log P: 2.4835906
• Molar Refractivity: 58.9192 cm^3
• Polarizability: 19.267958 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%