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

• ChemBase ID: 803484
• Molecular Formular: C9H6Cl2N2
• Molecular Mass: 213.06334
• Monoisotopic Mass: 211.99080356
• SMILES: [nH]1c(ncc1Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc([nH]1)Cl
• InChI: InChI=1S/C9H6Cl2N2/c10-7-3-1-6(2-4-7)9-12-5-8(11)13-9/h1-5H,(H,12,13)
• InChIKey: ORPALXPMTJQCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-chlorophenyl)-1H-imidazole
• IUPAC Traditional name: 4-chloro-2-(4-chlorophenyl)-3H-imidazole
• Synonyms: 5-CHLORO-2-(4-CHLOROPHENYL)-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 9.6798725
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6874676
• LogD (pH = 7.4): 2.7989476
• Log P: 2.8026462
• Molar Refractivity: 63.7251 cm^3
• Polarizability: 21.179077 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%