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14220-64-5 molecular structure
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palladium(2+) ion bis(benzonitrile) dichloride

ChemBase ID: 302706
Molecular Formular: C14H10Cl2N2Pd
Molecular Mass: 383.5686
Monoisotopic Mass: 381.92558969
SMILES and InChIs

SMILES:
c1ccc(cc1)C#N.c1ccc(cc1)C#N.[Cl-].[Cl-].[Pd+2]
Canonical SMILES:
N#Cc1ccccc1.N#Cc1ccccc1.[Cl-].[Cl-].[Pd+2]
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
InChIKey:
WXNOJTUTEXAZLD-UHFFFAOYSA-L

Cite this record

CBID:302706 http://www.chembase.cn/molecule-302706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
palladium(2+) ion bis(benzonitrile) dichloride
IUPAC Traditional name
palladium(2+) ion bis(benzonitrile) dichloride
Synonyms
Dichlorobis(benzonitrile)palladium(II)
trans-Bis(benzonitrile)dichloropalladium(II)
反式双(苄腈)二氯钯(II)
CAS Number
14220-64-5
EC Number
238-085-3
MDL Number
MFCD00013123

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar 10006 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.829342  LogD (pH = 7.4) 1.829342 
Log P 1.829342  Molar Refractivity 31.7796 cm3
Polarizability 12.177798 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in acetone, chloroform expand Show data source
Apperance
Powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN3439 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
4-9-20-27-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P301+P310-P361-P302+P352-P405-P501A expand Show data source
Purity
Pd 27.1% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Air-stable, organic-soluble Pd complex, which catalyzes a variety of reactions:
  • • Trimerization of alkynes to aromatic compounds: J. Am. Chem. Soc., 84, 2329 (1962); Synthesis, 659 (1986). Review: Acc. Chem. Res., 9, 93 (1976). Cyclopropanation of various allylic alcohols, ethers and amines by diazomethane: Synthesis, 246 (1990). In the presence of a tert-amine, catalyzes the cyclization of 3- and 4-alkynoic acids to unsaturated lactones in high yield: Tetrahedron Lett., 25, 5323 (1984):
  • • Catalyst for the Ag2O promoted Suzuki coupling of arylboronic acids with sensitive halides: Org. Synth., 75, 69 (1997); for reaction scheme, see 4-Methoxybenzeneboronic acid, A14462.
  • • In combination with N,N-dimethylglycine, forms a highly active phosphine-free catalyst system for the Heck reaction of aryl bromides: Tetrahedron Lett., 39, 8449 (1998).
  • • In combination with CuI, terminal alkynes couple with vinyl chlorides to give conjugated enynes in high yield: Tetrahedron Lett., 32, 6109 (1991). This has been exploited in a synthesis of lipoxin B4: Synlett, 217 (1993), and of (Z)- and (E)-enediynes from the isomeric 1,2-dichloroethylenes: Tetrahedron Lett., 35, 3543 (1994).
  • • In combination with Ti(O-i-Pr)4, promotes the symmetrical coupling of arylsulfonyl chlorides to biaryls: Chem. Lett., 459 (1990).
  • • For a brief feature on uses in synthesis, see: Synlett, 1449 (2006). See also Bis(acetonitrile)dichloropalladium(II), 10002.
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PATENTS

PATENTS

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INTERNET

INTERNET

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