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

• ChemBase ID: 88395
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: n1(c(ncc1)CCl)C.Cl
• Canonical SMILES: ClCc1nccn1C.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c1-8-3-2-7-5(8)4-6;/h2-3H,4H2,1H3;1H
• InChIKey: JDIPKQBKSBWIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-methyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1-methylimidazole hydrochloride
• Synonyms: 2-(Chloromethyl)-1-methyl-1H-imidazole hydrochloride

Database IDs

• CAS Number: 78667-04-6
• MDL Number: MFCD00234118
• PubChem SID: 162075353
• PubChem CID: 2795406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.19031031
• LogD (pH = 7.4): 0.721202
• Log P: 0.7388604
• Molar Refractivity: 33.1034 cm^3
• Polarizability: 12.596086 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C; 175-178°C
• Hydrophobicity(logP): 0.549

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%; 97%
• Salt Data: HCl