2-(chloromethyl)-1H-imidazole hydrochloride

• ChemBase ID: 12201
• Molecular Formular: C4H6Cl2N2
• Molecular Mass: 153.00984
• Monoisotopic Mass: 151.99080356
• SMILES: c1nc([nH]c1)CCl.Cl
• Canonical SMILES: ClCc1ncc[nH]1.Cl
• InChI: InChI=1S/C4H5ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-2H,3H2,(H,6,7);1H
• InChIKey: OYBZNZWJLAXIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 396105-96-7; 71670-77-4
• MDL Number: MFCD00233971
• PubChem SID: 160975508
• PubChem CID: 2760929

CALCULATED PROPERTIES

• Acid pKa: 12.606325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11489594
• LogD (pH = 7.4): 0.49049383
• Log P: 0.51518434
• Molar Refractivity: 28.2067 cm^3
• Polarizability: 10.847562 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C
• Hydrophobicity(logP): 0.533

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%