3-methyl-1-octyl-1H-imidazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 798566
• Molecular Formular: C12H23BF4N2
• Molecular Mass: 282.1290328
• Monoisotopic Mass: 282.18904203
• SMILES: F[B-](F)(F)F.[n+]1(cn(cc1)CCCCCCCC)C
• Canonical SMILES: F[B-](F)(F)F.CCCCCCCCn1cc[n+](c1)C
• InChI: InChI=1S/C12H23N2.BF4/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1(3,4)5/h10-12H,3-9H2,1-2H3;/q+1;-1
• InChIKey: GXZCAMSPWNHTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-octyl-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-octyl-3-methylimidazolium tetrafluoroborate
• Synonyms: 1-methyl-3-octylimidazolium tetrafluoroborate

Database IDs

• CAS Number: 244193-52-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.36770278
• LogD (pH = 7.4): -0.36770278
• Log P: -0.36770278
• Molar Refractivity: 61.1303 cm^3
• Polarizability: 23.823648 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%