bis(1,5-diphenylpenta-1,4-dien-3-one) palladium

• ChemBase ID: 69974
• Molecular Formular: C34H28O2Pd
• Molecular Mass: 575.00492
• Monoisotopic Mass: 574.11241614
• SMILES: [Pd].C(=C\c1ccccc1)/C(=O)/C=C/c1ccccc1.C(=C\c1ccccc1)/C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd]
• InChI: InChI=1S/2C17H14O.Pd/c2*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h2*1-14H;/b2*13-11+,14-12+
• InChIKey: UKSZBOKPHAQOMP-SVLSSHOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1,5-diphenylpenta-1,4-dien-3-one) palladium; bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one) palladium
• IUPAC Traditional name: bis(dibenzylideneacetone) palladium
• Synonyms: Pd(dba)2; Palladium(0) bis(dibenzylideneacetone); Bis(dibenzylideneacetone)palladium(0); Bis(dibenzylideneacetone)palladium; 双(二苄亚基丙酮)钯(0); 双(二亚苄基丙酮)钯(0)

Database IDs

• CAS Number: 32005-36-0
• MDL Number: MFCD00051942
• PubChem SID: 162035699; 24853668
• PubChem CID: 6505921

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.825144
• LogD (pH = 7.4): 4.825144
• Log P: 4.825144
• Molar Refractivity: 77.0272 cm^3
• Polarizability: 28.964622 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Slightly soluble in CH2Cl2, CHCl3 and benzene
• Apperance: Powder, Packaged under argon
• Melting Point: 135°C dec.

Safety Information

• Storage Warning: Air & Moisture Sensitive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Linear Formula: (C6H5CH=CHCOCH=CHC6H5)2Pd

DETAILS

Sigma Aldrich - 227994

Application
Employed with cyclic thiourea ligands in an efficient aerobic oxidation of alcohols to aldehydes and ketones.1
Reagent for the synthesis of allylic substituted cyclopentadienes. Homogeneous catalyst. Catalyzes the alkylation of allyl acetates by various nucleophiles under mild conditions.
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Packaging
2, 5 g in glass bottle
500 mg in glass bottle