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

• ChemBase ID: 307532
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: c1(n(ccn1)CC)CCl
• Canonical SMILES: ClCc1nccn1CC
• InChI: InChI=1S/C6H9ClN2/c1-2-9-4-3-8-6(9)5-7/h3-4H,2,5H2,1H3
• InChIKey: NCFAIPZGLQIIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-ethyl-1H-imidazole
• IUPAC Traditional name: 2-(chloromethyl)-1-ethylimidazole
• Synonyms: 2-(chloromethyl)-1-ethyl-1H-imidazole

Database IDs

• CAS Number: 780722-30-7
• MDL Number: MFCD07440348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.56155604
• LogD (pH = 7.4): 1.0790226
• Log P: 1.0956683
• Molar Refractivity: 37.852 cm^3
• Polarizability: 14.42494 Å^3
• Polar Surface Area: 17.82 Å^2