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

• ChemBase ID: 152531
• Molecular Formular: C10H19BF4N2
• Molecular Mass: 254.0758728
• Monoisotopic Mass: 254.1577419
• SMILES: [B-](F)(F)(F)F.CCCCCCn1cc[n+](c1)C
• Canonical SMILES: F[B-](F)(F)F.CCCCCCn1cc[n+](c1)C
• InChI: InChI=1S/C10H19N2.BF4/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)5/h8-10H,3-7H2,1-2H3;/q+1;-1
• InChIKey: MFXLOVLEQJRXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-3-methyl-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-hexyl-3-methylimidazolium tetrafluoroborate
• Synonyms: HMIMBF4; 1-Hexyl-3-methylimidazolium tetrafluoroborate; 1-己基-3-甲基咪唑四氟硼酸盐

Database IDs

• CAS Number: 244193-50-8
• MDL Number: MFCD03095459
• Beilstein Number: 8366236
• PubChem SID: 162246676; 24886526
• PubChem CID: 2734179

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.2568401
• LogD (pH = 7.4): -1.2568401
• Log P: -1.2568401
• Molar Refractivity: 51.9283 cm^3
• Polarizability: 20.132729 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.149 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.430

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC)
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C10H19BF4N2

DETAILS

Sigma Aldrich - 73244

Other Notes
Enzyme catalysis in ionic liquids1
Packaging
5 g in glass bottle