1-(2-chloroethyl)-2-methyl-1H-imidazole

• ChemBase ID: 308131
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1(c(ncc1)C)CCCl
• Canonical SMILES: Cc1nccn1CCCl
• InChI: InChI=1S/C6H9ClN2/c1-6-8-3-5-9(6)4-2-7/h3,5H,2,4H2,1H3
• InChIKey: PIYNTNXOGGKWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-2-methyl-1H-imidazole
• IUPAC Traditional name: 1-(2-chloroethyl)-2-methylimidazole
• Synonyms: 1-(2-chloroethyl)-2-methyl-1H-imidazole

Database IDs

• CAS Number: 56894-20-3
• MDL Number: MFCD09971268

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.14579198
• LogD (pH = 7.4): 0.624332
• Log P: 0.86600643
• Molar Refractivity: 37.6935 cm^3
• Polarizability: 14.3513 Å^3
• Polar Surface Area: 17.82 Å^2