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Tris(dibenzylideneacetone)dipalladium-chloroform adduct

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Name

Tris(dibenzylideneacetone)dipalladium-chloroform adduct

EINECS -0
CAS No. 52522-40-4 Density N/A
PSA 51.21000 LogP 13.93330
Solubility Soluble in organic solvents. Insoluble in water. Melting Point 131-135 °C(lit.)
Formula C52H43Cl3O3Pd2 Boiling Point 400.7 °C at 760 mmHg
Molecular Weight 1035.11 Flash Point 176.2 °C
Transport Information N/A Appearance purple to black crystalline powder
Safety 36/37/39-26 Risk Codes 40-48/20/22-36/37/38
Molecular Structure Molecular Structure of 52522-40-4 (Tris(dibenzylideneacetone)dipalladium-chloroform adduct) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

Tris(dibenzylideneacetone)di palladium(0) chloroform adduct;Tris(dibenylideneacetone)dipalladium-chloroform;Tris(dibenzylideneacetone)dipalladium(0)-chloroform;Dipalladiumtris(dibenzylideneacetone) chloroform adduct;

Article Data 3

Tris(dibenzylideneacetone)dipalladium-chloroform adduct Specification

The Tris(dibenzylideneacetone)dipalladium-chloroform adduct, with the CAS registry number 52522-40-4, is also known as Dipalladiumtris(dibenzylideneacetone) chloroform adduct. It belongs to the product categories of Metal Compounds; Organometallic complexes. This chemical's molecular formula is C52H43Cl3O3Pd2 and molecular weight is 1035.09. What's more, its systematic name is 1,2,4,5-pentanetetrayl, 3-oxo-1,5-diphenyl-, compd. with trichloromethane, palladium salt. It should be sealed and stored at the temperature of 0 - 6 °C. It is used as a catalyst in the coupling reaction, such as Suzuki, Kumada, Negishi, Buchwald reaction. 

Physical properties of Tris(dibenzylideneacetone)dipalladium-chloroform adduct are: (1)ACD/LogP: 4.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 2972; (6)ACD/BCF (pH 7.4): 2972; (7)ACD/KOC (pH 5.5): 10655; (8)ACD/KOC (pH 7.4): 10655; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Flash Point: 176.2 °C; (14)Enthalpy of Vaporization: 65.16 kJ/mol; (15)Boiling Point: 400.7 °C at 760 mmHg; (16)Vapour Pressure: 1.25E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful as it has a danger of serious damage to health by prolonged exposure through inhalation and if swallowed. It has a limited evidence of a carcinogenic effect. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: [Pd].[Pd].ClC(Cl)Cl.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2
(2)Std. InChI: InChI=1S/3C17H14O.CHCl3.2Pd/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;2-1(3)4;;/h3*1-14H;1H;;/b3*13-11+,14-12+;;;
(3)Std. InChIKey: LNAMMBFJMYMQTO-FNEBRGMMSA-N 

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