4-({[(4-oxopent-2-en-2-yl)oxy]palladio}oxy)pent-3-en-2-one

• ChemBase ID: 140595
• Molecular Formular: C10H14O4Pd
• Molecular Mass: 304.63576
• Monoisotopic Mass: 303.99269493
• SMILES: C/C(=C\C(=O)C)/O[Pd]O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Pd]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.Pd/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
• InChIKey: JKDRQYIYVJVOPF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]palladio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]palladio}oxy)pent-3-en-2-one
• Synonyms: Pd(acac)2; Palladium(II) 2,4-pentanedionate; Palladium(II) acetylacetonate; 2,4-戊二酸钯(II); 乙酰丙酮钯(II)

Database IDs

• CAS Number: 14024-61-4
• EC Number: 237-859-8
• MDL Number: MFCD00000025
• Beilstein Number: 4136188
• PubChem SID: 24852227; 162234838
• PubChem CID: 44630150

CALCULATED PROPERTIES

• Acid pKa: 19.13614
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7046
• LogD (pH = 7.4): 0.7046
• Log P: 0.7046
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 24.855394 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-251 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 34% Pd basis; 99%
• Grade: purum
• Linear Formula: Pd(C5H7O2)2

DETAILS

Sigma Aldrich - 209015

Application
Catalyst employed in the decarboxylative cross-coupling of arylcarboxylic acids with aryl halides.1
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 683388

Packaging
2 g in glass bottle
500 mg in glass bottle
Legal Information
Product of Umicore
Application
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Umicore Precatalysts for Asymmetric and Cross-Coupling Catalysis

Sigma Aldrich - 76045

Application
Application Guide for Palladium Catalyzed Cross-Coupling Reactions