3-(2-hydroxyethyl)-1-methyl-1H-imidazol-3-ium chloride

• ChemBase ID: 798323
• Molecular Formular: C6H11ClN2O
• Molecular Mass: 162.61734
• Monoisotopic Mass: 162.05599066
• SMILES: [n+]1(cn(cc1)C)CCO.[Cl-]
• Canonical SMILES: OCC[n+]1ccn(c1)C.[Cl-]
• InChI: InChI=1S/C6H11N2O.ClH/c1-7-2-3-8(6-7)4-5-9;/h2-3,6,9H,4-5H2,1H3;1H/q+1;/p-1
• InChIKey: QVRFXIWAQRNWEX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-1-methyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3-methylimidazol-1-ium chloride
• Synonyms: 1-(2-hydroxyethyl)-3-methylimidazolium chloride

Database IDs

• CAS Number: 61755-34-8

CALCULATED PROPERTIES

• Acid pKa: 14.396933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.1599784
• LogD (pH = 7.4): -4.1599784
• Log P: -4.1599784
• Molar Refractivity: 35.145 cm^3
• Polarizability: 13.387614 Å^3
• Polar Surface Area: 29.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%