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

• ChemBase ID: 285809
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: n1(c(cnc1)CCl)C.Cl
• Canonical SMILES: Cn1cncc1CCl.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c1-8-4-7-3-5(8)2-6;/h3-4H,2H2,1H3;1H
• InChIKey: OMXYXOIKYRALRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-methyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)-1-methylimidazole hydrochloride
• Synonyms: 5-(chloromethyl)-1-methyl-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD08668158
• PubChem SID: 180671340
• PubChem CID: 14239696

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.104451545
• LogD (pH = 7.4): 0.55105317
• Log P: 0.5856951
• Molar Refractivity: 33.6539 cm^3
• Polarizability: 12.594806 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.549

Product Information

• Purity: 95%