[(2,2-dimethylpropanoyl)oxy]palladio 2,2-dimethylpropanoate

• ChemBase ID: 143155
• Molecular Formular: C10H18O4Pd
• Molecular Mass: 308.66752
• Monoisotopic Mass: 308.02399506
• SMILES: CC(C)(C)C(=O)O[Pd]OC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)O[Pd]OC(=O)C(C)(C)C
• InChI: InChI=1S/2C5H10O2.Pd/c2*1-5(2,3)4(6)7;/h2*1-3H3,(H,6,7);/q;;+2/p-2
• InChIKey: PAGZTSLSNQZYEV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethylpropanoyl)oxy]palladio 2,2-dimethylpropanoate
• IUPAC Traditional name: [(2,2-dimethylpropanoyl)oxy]palladio 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethylpropanoic acid palladium(II) salt; Palladium pivalate; 新戊酸钯

Database IDs

• CAS Number: 106224-36-6
• MDL Number: MFCD16038138
• PubChem SID: 162237377
• PubChem CID: 71310884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.598
• LogD (pH = 7.4): 3.598
• Log P: 3.598
• Molar Refractivity: 50.837 cm^3
• Polarizability: 25.36612 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-232 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H18O4Pd

DETAILS

Sigma Aldrich - 721611

Packaging
500 mg in glass bottle
Application
Catalyst for:
• Aerobic cyclization of acrylic acid with alkenes1
• Benzylation of heterocycles with benzyl chlorides2
• Intramolecular direct arylation reactions3
• Regioselective oxidative arene cross-coupling4