[(trifluoroacetyl)oxy]palladio 2,2,2-trifluoroacetate

• ChemBase ID: 98341
• Molecular Formular: C4F6O4Pd
• Molecular Mass: 332.4508192
• Monoisotopic Mass: 331.8735638
• SMILES: FC(C(=O)O[Pd]OC(=O)C(F)(F)F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)O[Pd]OC(=O)C(F)(F)F
• 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: [(trifluoroacetyl)oxy]palladio 2,2,2-trifluoroacetate
• IUPAC Traditional name: [(trifluoroacetyl)oxy]palladio 2,2,2-trifluoroacetate
• Synonyms: Pd(TFA)2; Trifluoroacetic acid palladium(II) salt; Palladium(II) trifluoroacetate; Palladium(II) trifluoroacetate 98%; 三氟乙酸 钯(II) 盐; 三氟乙酸钯(II)

Database IDs

• CAS Number: 42196-31-6
• MDL Number: MFCD00013204
• PubChem SID: 162084783; 24886934; 24858054
• PubChem CID: 4378622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1092
• LogD (pH = 7.4): 2.1092
• Log P: 2.1092
• Molar Refractivity: 25.4526 cm^3
• Polarizability: 15.193185 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: ~220 °C; 210(dec.)°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (Pd); 97%
• Grade: purum
• Linear Formula: (CF3COO)2Pd

DETAILS

Apollo Scientific Ltd - PC5367

J. Am. Chem. Soc., 102, 3572 (1980):Readily forms p-allylpalladium dimers with acyclic alkenes

Sigma Aldrich - 299685

Application
Catalyst used for the mild decarboxylation of electron-rich aromatic acids1 and the direct cross-coupling of unactivated arenes.2
Catalyzes the selective allylic oxidation of geranylacetone and other olefins to their allyl acetates, which can then be converted to keto alcohols.
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 76079

Other Notes
Palladium salt used for the preparation of allyl-palladium complexes1
Application
Application Guide for Palladium Catalyzed Cross-Coupling Reactions