1-butyl-4-methylpyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 152563
• Molecular Formular: C10H16BF4N
• Molecular Mass: 237.0453528
• Monoisotopic Mass: 237.1311928
• SMILES: [B-](F)(F)(F)F.CCCC[n+]1ccc(cc1)C
• Canonical SMILES: F[B-](F)(F)F.CCCC[n+]1ccc(cc1)C
• InChI: InChI=1S/C10H16N.BF4/c1-3-4-7-11-8-5-10(2)6-9-11;2-1(3,4)5/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
• InChIKey: VISYYHYJMCAKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-methylpyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-butyl-4-methylpyridin-1-ium tetrafluoroborate
• Synonyms: 1-Butyl-4-picolinium tetrafluoroborate; 4MBPBF4; 1-Butyl-4-methylpyridinium tetrafluoroborate; 1-丁基-4-甲基吡啶四氟硼酸盐

Database IDs

• CAS Number: 343952-33-0
• MDL Number: MFCD03095460
• Beilstein Number: 9019838
• PubChem SID: 24886529; 162246708
• PubChem CID: 11492406

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.3504746
• LogD (pH = 7.4): -1.3504746
• Log P: -1.3504746
• Molar Refractivity: 48.9713 cm^3
• Polarizability: 18.761469 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.20 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C10H16BF4N

DETAILS

Sigma Aldrich - 73261

General description
Pyridinium based ionic liquid
Other Notes
Lipase catalyzed kinetic resolution in ionic liquids with improved enantioselectivity1
Packaging
5, 50 g in glass bottle