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14220-64-5 molecular structure
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bis(benzonitrile); dichloropalladium

ChemBase ID: 146762
Molecular Formular: C14H10Cl2N2Pd
Molecular Mass: 383.5686
Monoisotopic Mass: 381.92558969
SMILES and InChIs

SMILES:
c1ccc(cc1)C#N.c1ccc(cc1)C#N.Cl[Pd]Cl
Canonical SMILES:
N#Cc1ccccc1.N#Cc1ccccc1.Cl[Pd]Cl
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:146762 http://www.chembase.cn/molecule-146762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(benzonitrile); dichloropalladium
IUPAC Traditional name
bis(benzonitrile); palladium chloride
Synonyms
Benzonitrile, palladium complex
Bis(benzonitrile)dichloropalladium(II)
Bis(phenylnitrile)dichloropalladium
Dibenzonitrilepalladium dichloride
Dichlorobis(benzonitrile)palladium(II)
Dichlorobis(benzonitrile)palladium
Dichlorobis(phenyl cyanide)palladium
Palladium dichloride bis(benzonitrile)
Bis(benzonitrile)palladium(II) chloride
Palladium(II) chloride bis(benzonitrile) complex
Bis(benzonitrile)palladium(II) chloride
二(氰基苯)二氯化钯(II)
氯化钯(II)双(苄腈)络合物
二(氰基苯)二氯化钯(II)
CAS Number
14220-64-5
EC Number
238-085-3
MDL Number
MFCD00013123
Beilstein Number
3981730
PubChem SID
24853396
162240954
PubChem CID
498840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 498840 external link

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)
Melting Point
131 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (Pd) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Linear Formula
(C6H5CN)2PdCl2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 223689 external link
Application
Catalyst for cross-coupling reactions1,2 and α-O-glycosidation.3
Packaging
1, 10 g in glass bottle
Sigma Aldrich - 14536 external link
Other Notes
Important palladium catalyst for organic reactions1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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