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

• ChemBase ID: 55363
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: [nH]1c(c(nc1)C)CCl.Cl
• Canonical SMILES: Cc1nc[nH]c1CCl.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c1-4-5(2-6)8-3-7-4;/h3H,2H2,1H3,(H,7,8);1H
• InChIKey: PDWPOXKSTFGRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-methyl-1H-imidazole hydrochloride; 5-(chloromethyl)-4-methyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-5-methyl-1H-imidazole hydrochloride; 4-(chloromethyl)-5-methyl-3H-imidazole hydrochloride
• Synonyms: 4-(chloromethyl)-5-methyl-1H-imidazole hydrochloride; 5-(Chloromethyl)-4-methyl-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD00159660
• PubChem SID: 162060126
• PubChem CID: 12456208

CALCULATED PROPERTIES

• Acid pKa: 13.316934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.16129658
• LogD (pH = 7.4): 0.6334911
• Log P: 0.7230511
• Molar Refractivity: 33.5072 cm^3
• Polarizability: 12.598242 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.752

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%