palladium(2+) ion ditrifluoroacetate

• ChemBase ID: 303378
• Molecular Formular: C4F6O4Pd
• Molecular Mass: 332.4508192
• Monoisotopic Mass: 331.8735638
• SMILES: C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].[Pd+2]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[Pd+2]
• InChI: InChI=1S/2C2HF3O2.Pd/c2*3-2(4,5)1(6)7;/h2*(H,6,7);/q;;+2/p-2
• InChIKey: PBDBXAQKXCXZCJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: palladium(2+) ion ditrifluoroacetate
• IUPAC Traditional name: palladium(2+) ion ditrifluoroacetate
• Synonyms: Palladium(II) trifluoroacetate; 三氟乙酸钯(II)

Database IDs

• CAS Number: 42196-31-6
• MDL Number: MFCD00013204

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 24.491 cm^3
• Polarizability: 5.106112 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 210°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

REFERENCES

• Readily forms π-allylpalladium dimers with acyclic alkenes: J. Am. Chem. Soc., 102, 3572 (1980). See also Allylpalladium(II) chloride dimer, 10005. In combination with a phosphine ligand, particularly Tri(2-furyl)phosphine, L13329, has been found to give superior results to Palladium(II) acetate, 10516, or Tris(dibenzylideneacetone)dipalladium(0), 12760, as a Pd source in Heck, Stille and Suzuki coupling reactions carried out in supercritical CO₂: Tetrahedron Lett., 40, 2221 (1999).