4-(chloromethyl)-1-methyl-1H-imidazole hydrochloride

• ChemBase ID: 802178
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: Cl.n1(cnc(c1)CCl)C
• Canonical SMILES: Cn1cc(nc1)CCl.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c1-8-3-5(2-6)7-4-8;/h3-4H,2H2,1H3;1H
• InChIKey: UFWPWAYADRYSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-methyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1-methylimidazole hydrochloride
• Synonyms: 4-CHLOROMETHYL-1-METHYL-IMIDAZOLE HCL

Database IDs

• CAS Number: 112258-59-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.18040664
• LogD (pH = 7.4): 0.72785825
• Log P: 0.74716586
• Molar Refractivity: 33.2542 cm^3
• Polarizability: 12.594942 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%