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

• ChemBase ID: 308645
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1(c(ncc1)CCl)C(C)C
• Canonical SMILES: ClCc1nccn1C(C)C
• InChI: InChI=1S/C7H11ClN2/c1-6(2)10-4-3-9-7(10)5-8/h3-4,6H,5H2,1-2H3
• InChIKey: IYODRPGFQSPFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 773817-02-0
• MDL Number: MFCD08668153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.99258065
• LogD (pH = 7.4): 1.4965545
• Log P: 1.5122434
• Molar Refractivity: 42.2708 cm^3
• Polarizability: 16.257214 Å^3
• Polar Surface Area: 17.82 Å^2