Bis(benzonitrile)palladium chloride structure

3D Mol Similar

Bis(benzonitrile)palladium chloride

: Iupac Name：benzonitrile; dichloropalladium; CAS No.: 14220-64-5; Molecular Weight：383.5686; Modify Date.: 2022-11-23 15:03; Introduction:
Bis(benzonitrile)palladium chloride, with the chemical formula C14H10Cl2N2Pd and CAS registry number 14220-64-5, is a compound known for its applications in catalysis and organic synthesis. This coordination complex consists of a palladium center coordinated to two benzonitrile ligands and two chloride ions. It is commonly used as a catalyst in various reactions, including cross-coupling reactions and C-H activation. Bis(benzonitrile)palladium chloride is a yellow crystalline solid that is soluble in organic solvents. It is stable under normal conditions and can be stored and handled safely. This compound plays a crucial role in the development of new synthetic methodologies and the synthesis of complex organic molecules.
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1. Names and Identifiers

: 1.1 Name; Bis(benzonitrile)palladium chloride; 1.2 Synonyms; Benzonitrile, palladium complex Bis(benzonitrile)dichloropalladium Bis(benzonitrile)dichloropalladium(II) Bis(benzonitrile)palladium dichloride Bis(benzonitrile)palladium(2+) chloride Bis(benzonitrile)palladium(II) chloride Bis(phenylnitrile)dichloropalladium Dibenzonitrilepalladium dichloride Dichlorobis(benzonitrile)palladium Dichlorobis(benzonitrile)palladium(II) Dichlorobis(phenyl cyanide)palladium NSC 169967 Palladium chloride bisbenzonitrile complex Palladium dichloride bis(benzonitrile) Palladium, bis(benzonitrile)dichloro- Palladium, dichlorobis(benzonitrile)- Pd(PhCN)2Cl2 trans-Bis(benzonitrile)palladiuM chloride TRANS-BIS-(BENZONITRILE)PALLADIUM(II) CHLORIDE; View all

1.3 CAS No.: 14220-64-5

1.4 CID: 498840

1.5 EINECS(EC#): 238-085-3

1.6 Molecular Formula: C14H10Cl2N2Pd (isomer)

1.7 Inchi: InChI=1S/2C7H5N.2ClH.Pd/c2*8-6-7-4-2-1-3-5-7;;;/h2*1-5H;2*1H;/q;;;;+2/p-2

1.8 InChIkey: WXNOJTUTEXAZLD-UHFFFAOYSA-L

1.9 Canonical Smiles: C1=CC=C(C=C1)C#N.C1=CC=C(C=C1)C#N.Cl[Pd]Cl

1.10 Isomers Smiles: C1=CC=C(C=C1)C#N.C1=CC=C(C=C1)C#N.Cl[Pd]Cl

2. Properties

2.1 Density: 1.3000

2.1 Melting point: 131℃

2.1 Boiling point: 191.1 °C at 760 mmHg

2.1 Flash Point: 71.7 °C

2.1 Precise Quality: 381.92600

2.1 PSA: 47.58000

2.1 logP: 4.49556

2.1 Solubility: Soluble in acetone, chloroform

2.2 Appearance: Orange to brown Crystalline Powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: yellow powder

2.5 Color/Form: Orange to brown

2.6 Water Solubility: H2O: insoluble ;soluble in acetone, chloroform

2.7 Stability: Stable at normal temperatures in tightly closed containers under an inert atmosphere.

2.8 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Storage under a nitrogen blanket has been recommended.

3. Use and Manufacturing

3.1 Usage: suzuki reaction

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R20/21

4.1 Safety Statements: S23

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 RIDADR: UN3439

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H311 Toxic in contact with skin H330 Fatal if inhaled
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

IR : KBr disc

IR : nujol mull

7. Other Information

7.0 BRN: 3981730

7.1 Chemical Properties: yellow powder

7.2 Uses: suzuki reaction

7.3 Uses: Catalyst for greener amine synthesis from terminal olefins by Wacker oxidation followed by transfer hydrogenation of the resultant imine.

8. Computational chemical data

Molecular Weight: 383.5686g/mol
Molecular Formula: C₁₄H₁₀Cl₂N₂Pd
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 381.92558
Monoisotopic Mass: 381.92558
Complexity: 106
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 47.6
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 3
CACTVS Substructure Key Fingerprint: AAADccBzAAAGAAAAAAgAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAAAAAADACBGAAwAIAAAACQBiBCAAAiAAAgAAAIiAAAAIgIoCKAERCAIAAggAAIiA8AgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Question & Answer

How to Prepare Bis(benzonitrile)palladium Chloride? Jan 31 2023
Background and Overview Bis(benzonitrile)palladium chloride is an important palladium catalyst widely used in various organic chemistry reactions such as addition and coupling. It is a crucial catalys..
What is the background and overview of Bis(benzonitrile)palladium chloride? Jan 05 2021
Bis(benzonitrile)palladium chloride is a palladium catalyst widely used in the fields of organic chemistry, pharmaceutical chemistry, and liquid crystal material synthesis. It can be prepared by react..

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