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

• ChemBase ID: 803491
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: [nH]1c(ncc1Cl)C
• Canonical SMILES: Clc1cnc([nH]1)C
• InChI: InChI=1S/C4H5ClN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7)
• InChIKey: FRIZRUSEKCIEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.895211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3409075
• LogD (pH = 7.4): 0.2712791
• Log P: 0.29689586
• Molar Refractivity: 28.2594 cm^3
• Polarizability: 10.848271 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%