5-(chloromethyl)-1-ethyl-1H-imidazole

• ChemBase ID: 307513
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1(c(cnc1)CCl)CC
• Canonical SMILES: ClCc1cncn1CC
• InChI: InChI=1S/C6H9ClN2/c1-2-9-5-8-4-6(9)3-7/h4-5H,2-3H2,1H3
• InChIKey: NKKWKZAXFXJTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-ethyl-1H-imidazole
• IUPAC Traditional name: 5-(chloromethyl)-1-ethylimidazole
• Synonyms: 5-(chloromethyl)-1-ethyl-1H-imidazole

Database IDs

• CAS Number: 790654-82-9
• MDL Number: MFCD08060038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.46659836
• LogD (pH = 7.4): 0.909762
• Log P: 0.94250304
• Molar Refractivity: 38.4025 cm^3
• Polarizability: 14.423647 Å^3
• Polar Surface Area: 17.82 Å^2