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

• ChemBase ID: 268096
• Molecular Formular: C6H10Cl2N2
• Molecular Mass: 181.063
• Monoisotopic Mass: 180.02210369
• SMILES: c1(n(ccn1)CC)CCl.Cl
• Canonical SMILES: ClCc1nccn1CC.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c1-2-9-4-3-8-6(9)5-7;/h3-4H,2,5H2,1H3;1H
• InChIKey: RPOJRDKKEQYYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09908411
• PubChem SID: 164324006
• PubChem CID: 47003216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.56155604
• LogD (pH = 7.4): 1.0790226
• Log P: 1.0956683
• Molar Refractivity: 37.852 cm^3
• Polarizability: 14.42494 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.078

Product Information

• Purity: 95%