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

• ChemBase ID: 152497
• Molecular Formular: C12H23BF4N2
• Molecular Mass: 282.1290328
• Monoisotopic Mass: 282.18904203
• SMILES: [B-](F)(F)(F)F.CCCCCCCC[n+]1ccn(c1)C
• Canonical SMILES: F[B-](F)(F)F.CCCCCCCC[n+]1ccn(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: 1-methyl-3-octyl-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-octyl-3-methylimidazolium tetrafluoroborate
• Synonyms: OMIMBF4; 1-Methyl-3-octylimidazolium tetrafluoroborate; 1-甲基-3-辛基咪唑四氟硼酸盐

Database IDs

• CAS Number: 244193-52-0
• MDL Number: MFCD03095434
• PubChem SID: 162246642; 24890287
• PubChem CID: 11460221

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: 23.823328 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.12 g/mL at 20 °C(lit.)
• Viscosity: 422 stokes
• Conductivity: 0.43 mS/cm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC)
• electrochemical window: 6.0 V
• Empirical Formula (Hill Notation): C12H23BF4N2

DETAILS

Sigma Aldrich - 96324

Other Notes
Enzyme catalysis in ionic liquids: lipase-catalyzed kinetic resolution1; phase behaviour2
Packaging
5, 50 g in glass bottle