5-chloro-2-(chloromethyl)-1-methyl-1H-imidazole

• ChemBase ID: 254669
• Molecular Formular: C5H6Cl2N2
• Molecular Mass: 165.02054
• Monoisotopic Mass: 163.99080356
• SMILES: n1(c(cnc1CCl)Cl)C
• Canonical SMILES: ClCc1ncc(n1C)Cl
• InChI: InChI=1S/C5H6Cl2N2/c1-9-4(7)3-8-5(9)2-6/h3H,2H2,1H3
• InChIKey: NCJFVBSZDWJWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(chloromethyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 5-chloro-2-(chloromethyl)-1-methylimidazole
• Synonyms: 5-chloro-2-(chloromethyl)-1-methyl-1H-imidazole

Database IDs

• MDL Number: MFCD06655815
• PubChem SID: 164310579
• PubChem CID: 4962392

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9775676
• LogD (pH = 7.4): 1.0567851
• Log P: 1.0579157
• Molar Refractivity: 37.9093 cm^3
• Polarizability: 14.579241 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%