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32005-36-0

Basic Information
CAS No.: 32005-36-0
Name: Palladium,bis[(1,2,4,5-h)-1,5-diphenyl-1,4-pentadien-3-one]-
Molecular Structure:
Molecular Structure of 32005-36-0 (Palladium,bis[(1,2,4,5-h)-1,5-diphenyl-1,4-pentadien-3-one]-)
Formula: C34H28O2Pd
Molecular Weight: 575.01
Synonyms: Bis(dibenzylideneacetone)palladium(0);(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;Palladium(0) bis(dibenzylideneacetone);Palladium(0) Bis(dibenzylideneacetone);palladium bis(dibenzylideneacetone);bis-(dibenzylideneacetone)palladium(0);PD(DBA)2;Bis(dibenzylideneacetone)palladium;
EINECS: 608-691-6
Density:
Melting Point: 150°C
Boiling Point: 400.7oC at 760 mmHg
Flash Point: 176.1oC
Solubility: insoluble in water
Appearance: Purple powder
Hazard Symbols: IrritantXi
Risk Codes: 36/38
Safety: 22-24/25-37/39-26
Transport Information:
PSA: 34.14000
LogP: 7.96460
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Specification

The IUPAC name of Bis(Dibenzylideneacetone)Palladium is 1,5-diphenylpenta-1,4-dien-3-one; palladium. With the CAS registry number 32005-36-0, it is also named as 1,4-Pentadien-3-one, 1,5-diphenyl-, (1E,4E)-, palladium salt (2:1). The product's categories are Catalysts for Organic Synthesis; Classes of Metal Compounds; Homogeneous Catalysts; Metal Complexes; Pd (Palladium) Compounds; Synthetic Organic Chemistry; Transition Metal Compounds; Catalysts-Ligands. It is purple powder which is sensitive to air and moisture. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 2; (3)Rotatable Bond Count: 8; (4)Exact Mass: 574.112413; (5)MonoIsotopic Mass: 574.112413; (6)Topological Polar Surface Area: 34.1; (7)Heavy Atom Count: 37; (8)Formal Charge: 0; (9)Complexity: 272; (10)Undefined Bond StereoCenter Count: 4; (11)Covalently-Bonded Unit Count: 3

Uses of Bis(Dibenzylideneacetone)Palladium: It is used as a catalyst for coupling reactions of Suzuki, Kumada, Negishi, etc. It also can react with di-tert-butyl-iminodicarboxylate and 1-(cyclohexa-2,5-dienylmethoxy)-2-iodo-benzene to get 1,5-diphenyl-penta-1,4-dien-3-one and C23H31NO5. This reaction needs reagent TBAC, Na2CO3 and solvent dimethylsulfoxide at temperature of 100 °C. The reaction time is 16 hours. The yield is 52%.


When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes and skin, so people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:c1ccc(cc1)/C=C/C(=O)/C=C/c2ccccc2.c1ccc(cc1)/C=C/C(=O)/C=C/c2ccccc2.[Pd]
2. InChI:InChI=1/2C17H14O.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+; 
3. InChIKey:UKSZBOKPHAQOMP-SVLSSHOZBF