pyridin-1-ium fluorochromiumoylolate

• ChemBase ID: 302576
• Molecular Formular: C5H6CrFNO3
• Molecular Mass: 199.1005432
• Monoisotopic Mass: 198.97367878
• SMILES: c1cc[nH+]cc1.[O-][Cr](=O)(=O)F
• Canonical SMILES: c1ccc[nH+]c1.[O-][Cr](=O)(=O)F
• InChI: InChI=1S/C5H5N.Cr.FH.3O/c1-2-4-6-5-3-1;;;;;/h1-5H;;1H;;;/q;+1;;;;-1
• InChIKey: MADFLXPPFFRHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-1-ium fluorochromiumoylolate
• IUPAC Traditional name: pyridium fluorochromiumoylolate
• Synonyms: Pyridinium fluorochromate; 氟铬酸吡啶酯

Database IDs

• CAS Number: 83042-08-4
• MDL Number: MFCD00151617

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.6230428
• LogD (pH = 7.4): 0.75354445
• Log P: 0.7555734
• Molar Refractivity: 25.1598 cm^3
• Polarizability: 9.677758 Å^3
• Polar Surface Area: 14.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165°C dec.

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Nature polluting (N); Oxidising (O); Toxic (T)
• UN Number: UN1479
• Hazard Class: 5.1
• Packing Group: II
• Risk Statements: 49-8-43-50/53
• Safety Statements: 53-17-45-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS03; GHS07; GHS08; GHS09
• GHS Hazard statements: H272-H350-H400-H410-H317
• GHS Precautionary statements: P221-P210-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Selective oxidant, less acidic than PCC (Pyridinium chlorochromate, A11752) for high-yield conversion of primary and secondary alcohols to carbonyl compounds: Synthesis, 588 (1982). Enables selective oxidation of a secondary alcohol in the presence of the TBDMS ether of a primary alcohol, where PCC causes cleavage: Bull. Chem. Soc. Jpn., 57, 2019 (1984).