3-(2-hydroxyethyl)-1-methyl-1H-imidazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 798605
• Molecular Formular: C6H11BF4N2O
• Molecular Mass: 213.9689528
• Monoisotopic Mass: 214.09005626
• SMILES: F[B-](F)(F)F.[n+]1(cn(cc1)C)CCO
• Canonical SMILES: F[B-](F)(F)F.OCC[n+]1ccn(c1)C
• InChI: InChI=1S/C6H11N2O.BF4/c1-7-2-3-8(6-7)4-5-9;2-1(3,4)5/h2-3,6,9H,4-5H2,1H3;/q+1;-1
• InChIKey: KLTUZFZUYLXTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 374564-83-7

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%