1-fluoropyridin-1-ium; pyridine; tetrafluoroboranuide; trifluoroborane

• ChemBase ID: 302327
• Molecular Formular: C10H10B2F8N2
• Molecular Mass: 331.8090256
• Monoisotopic Mass: 332.09023489
• SMILES: B(F)(F)F.[B-](F)(F)(F)F.c1ccncc1.c1cc[n+](cc1)F
• Canonical SMILES: c1cccnc1.F[B-](F)(F)F.F[n+]1ccccc1.FB(F)F
• InChI: InChI=1S/C5H5FN.C5H5N.BF4.BF3/c6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;2-1(3,4)5;2-1(3)4/h1-5H;1-5H;;/q+1;;-1
• InChIKey: BSBNMUUTZSTDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoropyridin-1-ium; pyridine; tetrafluoroboranuide; trifluoroborane
• IUPAC Traditional name: 1-fluoropyridin-1-ium boron trifluoride pyridine tetrafluoroborate
• Synonyms: AccuFluor NFPy; N-Fluoropyridinium pyridine heptafluorodiborate; N-氟吡啶鎓吡啶七氟二硼酯

Database IDs

• CAS Number: 131307-35-2
• MDL Number: MFCD00142628

CALCULATED PROPERTIES

• Acid pKa: 15.413013
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.5551056
• LogD (pH = 7.4): -1.5551056
• Log P: -1.5551056
• Molar Refractivity: 27.2718 cm^3
• Polarizability: 9.315257 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 90+%

REFERENCES

• AccuFluor is a registered trademark of AlliedSignal Inc.
• Technical brochure available on request.
• Stable, non-hygroscopic, water- and organic-soluble, moderately powerful electrophilic fluorinating agent, especially for transfer of fluorine to reactive sites of activated olefins (enol esters, silyl enol ethers, enamines) and sulfides. The reactions can be carried out in conventional glass equipment in a solvent such as acetonitrile: J. Org. Chem., 56, 5962 (1991).