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

• ChemBase ID: 143774
• Molecular Formular: C6H10Cl2N2
• Molecular Mass: 181.063
• Monoisotopic Mass: 180.02210369
• SMILES: Cc1nccn1CCCl.Cl
• Canonical SMILES: Cc1nccn1CCCl.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c1-6-8-3-5-9(6)4-2-7;/h3,5H,2,4H2,1H3;1H
• InChIKey: ANZFVGZRGNLSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864555
• PubChem SID: 162237991
• PubChem CID: 117084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.14579198
• LogD (pH = 7.4): 0.624332
• Log P: 0.86600643
• Molar Refractivity: 37.6935 cm^3
• Polarizability: 14.3513 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H10Cl2N2

DETAILS

Sigma Aldrich - CBR00884

Other Notes
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Legal Information
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