5-(chloromethyl)-1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 307514
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1(c(cnc1)CCl)C(C)C
• Canonical SMILES: ClCc1cncn1C(C)C
• InChI: InChI=1S/C7H11ClN2/c1-6(2)10-5-9-4-7(10)3-8/h4-6H,3H2,1-2H3
• InChIKey: GLZSPWKWFJQNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 5-(chloromethyl)-1-isopropylimidazole
• Synonyms: 5-(chloromethyl)-1-isopropyl-1H-imidazole

Database IDs

• CAS Number: 776290-49-4
• MDL Number: MFCD08668173

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8887103
• LogD (pH = 7.4): 1.3281423
• Log P: 1.359078
• Molar Refractivity: 42.8213 cm^3
• Polarizability: 16.25591 Å^3
• Polar Surface Area: 17.82 Å^2