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

• ChemBase ID: 307505
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: n1(c(cnc1)CCl)C1CCCCC1
• Canonical SMILES: ClCc1cncn1C1CCCCC1
• InChI: InChI=1S/C10H15ClN2/c11-6-10-7-12-8-13(10)9-4-2-1-3-5-9/h7-9H,1-6H2
• InChIKey: HLYUCVRIWDIZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-cyclohexyl-1H-imidazole
• IUPAC Traditional name: 5-(chloromethyl)-1-cyclohexylimidazole
• Synonyms: 5-(chloromethyl)-1-cyclohexyl-1H-imidazole

Database IDs

• CAS Number: 858416-08-7
• MDL Number: MFCD08060033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9155033
• LogD (pH = 7.4): 2.3543103
• Log P: 2.3849657
• Molar Refractivity: 54.6681 cm^3
• Polarizability: 21.04282 Å^3
• Polar Surface Area: 17.82 Å^2