Palladium(II) trifluoroacetate - ≥98% , CAS No.42196-31-6

CAS: 42196-31-6 Cat. No.: P118659 Molecular Weight: 332.44 EC Number: 628-066-1

GRADE & PURITY ≥98%

Synonyms

Pd(TFA)2, | A825802 | palladium(2+) ion ditrifluoroacetate | BIS(2,2,2-TRIFLUOROACETOXY)PALLADIUM;PALLADIUM TRIFLUOROACETATE;PALLADIUM(II) TRIFLUOROACETATE;PD(TFA)2;TRIFLUOROACETIC ACID PALLADIUM(II) SALT | FT-0639771 | Palladium(II)trifluoroacetate | pal

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Catalyst employed in the mild decarboxylation of electron-rich aromatic acids and the direct cross-coupling of unactivated arenes.Catalyzes the selective allylic oxidation of geranylacetone and other olefins to their allyl acetates, which can then be converted to keto alcohols.

Specifications

Synonyms

Pd(TFA)2, | A825802 | palladium(2+) ion ditrifluoroacetate | BIS(2, 2, 2-TRIFLUOROACETOXY)PALLADIUM;PALLADIUM TRIFLUOROACETATE;PALLADIUM(II) TRIFLUOROACETATE;PD(TFA)2;TRIFLUOROACETIC ACID PALLADIUM(II) SALT | FT-0639771 | Palladium(II)trifluoroacetate | pal

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760995
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760995
• Canonical Smiles: C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].[Pd+2]
• IUPAC Name: palladium(2+);2,2,2-trifluoroacetate
• InChIKey: PBDBXAQKXCXZCJ-UHFFFAOYSA-L
• INCHI: 1S/2C2HF3O2.Pd/c2*3-2(4,5)1(6)7;/h2*(H,6,7);/q;;+2/p-2
• Isomeric SMILES: C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].[Pd+2]
• WGK Germany: 3
• Molecular Weight: 332.44
• Reaxy-Rn: 15732764
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15732764&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Carboxylic acid salts Organic transition metal salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Alpha-halocarboxylic acid - Carboxylic acid salt - Organic metal halide - Carboxylic acid - Organic transition metal salt - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in diethyl ether and acetone. Insoluble in benzene, chloroform and trifluoroacetic acid.
• Sensitivity: Hygroscopic
• Melt Point(°C): 220°C
• Molecular Weight: 332.450 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 331.874 Da
• Monoisotopic Mass: 331.874 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 77.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Panpan Zhang, Qiongqiong Xu, Wenyu Mao, Jiaxing Lv, Haodong Tang, Huadong Tang.  (2023)  Synthesis of Ultrahigh Molecular Weight Poly(methyl Methacrylate) via the Polymerization of MMA Initiated by the Combination of Palladium Carboxylates with Thiols.  Polymers,  15  (11): (2501).  [PMID:37299300] [10.3390/polym15112501]

2. Zhou Lei, Qiu Jiaqi, Wang Maolin, Xu Zhenkai, Wang Jiping, Chen Tao.  (2020)  Fabrication of Nanoreactors Based on End-Functionalized Polymethacrylate and Their Catalysis Application.  Journal of Inorganic and Organometallic Polymers and Materials,  30  (11): (4569-4577).  [PMID:] [10.1007/s10904-020-01599-2]

3. Jun Zhang, Kaijun Dong, Weimin Luo.  (2019)  PdCl2-catalyzed hydrodeoxygenation of 5-hydroxymethylfurfural into 2,5-dimethylfuran at room-temperature using polymethylhydrosiloxane as the hydrogen donor.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2019.03.011]

4. Pei Song, Jiu-Ju Feng, Fei-Ying Guo, Ai-Jun Wang.  (2015)  Simple polyol synthesis of porous coral-like palladium–silver alloy nanostructures with enhanced electrocatalytic activity for glycerol oxidation reaction.  Journal of Materials Chemistry A,  3  (31): (15920-15926).  [PMID:] [10.1039/C5TA03163J]

5. Long Jiang, Yaojie Liu, Lulu Zhang, Liang Qin, Zongjiang Yu, Mo Xian, Weizhi Sun, Chao Xu.  (2024)  Efficient capture of Pd by multidentate S/N-containing group modified materials: An important piece of puzzle for electron transfer ratio ligand design.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.151680]

6. Hong Feng, Chen Hongqiu, Chen Jiawei, Ying Zhehan, Peng Mi, Zhang Jingwang, Yang Zuodong, Wen Guodong, Diao Jiangyong, Sun Bo, Sun Geng, Ma Ding, Liu Hongyang.  (2026)  Breaking the activity-selectivity trade-off for acetylene semihydrogenation by Pd2 dual-atom site.  Nature Communications,      [PMID:] [10.1038/s41467-026-70107-w]