trifluoroborane trimethyloxidanium fluoride

• ChemBase ID: 179240
• Molecular Formular: C3H9BF4O
• Molecular Mass: 147.9075728
• Monoisotopic Mass: 148.06825819
• SMILES: [O+](C)(C)C.B(F)(F)F.[F-]
• Canonical SMILES: C[O+](C)C.FB(F)F.[F-]
• InChI: InChI=1S/C3H9O.BF3.FH/c1-4(2)3;2-1(3)4;/h1-3H3;;1H/q+1;;/p-1
• InChIKey: JDFKFXJJAIJXPP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroborane trimethyloxidanium fluoride
• IUPAC Traditional name: boron trifluoride trimethyloxidanium fluoride
• Synonyms: NSC 528455; Trimethyloxonium Fluoroborate; Trimethyloxonium Tetrafluoroborate(1-); Trimethyloxonium Tetrafluoroborate 90%

Database IDs

• CAS Number: 420-37-1
• PubChem SID: 164235150
• PubChem CID: 71752833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.4385
• LogD (pH = 7.4): -0.4385
• Log P: -0.4385
• Molar Refractivity: 30.205 cm^3
• Polarizability: 8.48287 Å^3
• Polar Surface Area: 13.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T796590

Trimethyloxonium Tetrafluoroborate is a trialkylated oxonium used as a methylation agent in organic synthesis.

REFERENCES

• Curphey, T.J. et al.: Org. Synth. 6, 1019 (1968)