4-chloro-1-methyl-1H-imidazole

• ChemBase ID: 309274
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: n1c(cn(c1)C)Cl
• Canonical SMILES: Cn1cc(nc1)Cl
• InChI: InChI=1S/C4H5ClN2/c1-7-2-4(5)6-3-7/h2-3H,1H3
• InChIKey: HSJTXGIHVAZHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-imidazole
• IUPAC Traditional name: 4-chloro-1-methylimidazole
• Synonyms: 4-chloro-1-methyl-1H-imidazole

Database IDs

• CAS Number: 4897-21-6
• MDL Number: MFCD09743498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8824086
• LogD (pH = 7.4): 0.9024115
• Log P: 0.9026737
• Molar Refractivity: 29.7756 cm^3
• Polarizability: 10.88888 Å^3
• Polar Surface Area: 17.82 Å^2