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

• ChemBase ID: 308302
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1(c(ncc1)CC)CCCl
• Canonical SMILES: ClCCn1ccnc1CC
• InChI: InChI=1S/C7H11ClN2/c1-2-7-9-4-6-10(7)5-3-8/h4,6H,2-3,5H2,1H3
• InChIKey: OMKBYTGSVLBARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112258-51-2
• MDL Number: MFCD09971302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.57343566
• LogD (pH = 7.4): 1.3713585
• Log P: 1.5665423
• Molar Refractivity: 42.3204 cm^3
• Polarizability: 16.182636 Å^3
• Polar Surface Area: 17.82 Å^2