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

• ChemBase ID: 309286
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: n1(c(cnc1)CCl)C1CC1
• Canonical SMILES: ClCc1cncn1C1CC1
• InChI: InChI=1S/C7H9ClN2/c8-3-7-4-9-5-10(7)6-1-2-6/h4-6H,1-3H2
• InChIKey: YMHTYYRXKRZLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-cyclopropyl-1H-imidazole
• IUPAC Traditional name: 5-(chloromethyl)-1-cyclopropylimidazole
• Synonyms: 5-(chloromethyl)-1-cyclopropyl-1H-imidazole

Database IDs

• CAS Number: 779321-00-5
• MDL Number: MFCD14702887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.58180076
• LogD (pH = 7.4): 1.0206054
• Log P: 1.0512596
• Molar Refractivity: 40.8651 cm^3
• Polarizability: 15.539585 Å^3
• Polar Surface Area: 17.82 Å^2