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

• ChemBase ID: 803958
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: [nH]1c(ncc1C)Cl
• Canonical SMILES: Cc1cnc([nH]1)Cl
• InChI: InChI=1S/C4H5ClN2/c1-3-2-6-4(5)7-3/h2H,1H3,(H,6,7)
• InChIKey: FITMUOODICYTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 909086-61-9

CALCULATED PROPERTIES

• Acid pKa: 10.871883
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.87809277
• LogD (pH = 7.4): 0.96693474
• Log P: 0.9683514
• Molar Refractivity: 29.1884 cm^3
• Polarizability: 10.895084 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%