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

• ChemBase ID: 309547
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: c1(n(ccn1)C)CCCl
• Canonical SMILES: ClCCc1nccn1C
• InChI: InChI=1S/C6H9ClN2/c1-9-5-4-8-6(9)2-3-7/h4-5H,2-3H2,1H3
• InChIKey: QLVDIIBRSXGLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12403954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.0049194223
• LogD (pH = 7.4): 0.8184414
• Log P: 0.9758731
• Molar Refractivity: 37.8028 cm^3
• Polarizability: 14.350314 Å^3
• Polar Surface Area: 17.82 Å^2