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14024-61-4 molecular structure
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4-({[(4-oxopent-2-en-2-yl)oxy]palladio}oxy)pent-3-en-2-one

ChemBase ID: 140595
Molecular Formular: C10H14O4Pd
Molecular Mass: 304.63576
Monoisotopic Mass: 303.99269493
SMILES and InChIs

SMILES:
C/C(=C\C(=O)C)/O[Pd]O/C(=C/C(=O)C)/C
Canonical SMILES:
C/C(=C\C(=O)C)/O[Pd]O/C(=C/C(=O)C)/C
InChI:
InChI=1S/2C5H8O2.Pd/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
InChIKey:
JKDRQYIYVJVOPF-UHFFFAOYSA-L

Cite this record

CBID:140595 http://www.chembase.cn/molecule-140595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({[(4-oxopent-2-en-2-yl)oxy]palladio}oxy)pent-3-en-2-one
IUPAC Traditional name
4-({[(4-oxopent-2-en-2-yl)oxy]palladio}oxy)pent-3-en-2-one
Synonyms
Pd(acac)2
Palladium(II) 2,4-pentanedionate
Palladium(II) acetylacetonate
2,4-戊二酸钯(II)
乙酰丙酮钯(II)
CAS Number
14024-61-4
EC Number
237-859-8
MDL Number
MFCD00000025
Beilstein Number
4136188
PubChem SID
24852227
162234838
PubChem CID
44630150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44630150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.13614  H Acceptors
H Donor LogD (pH = 5.5) 0.7046 
LogD (pH = 7.4) 0.7046  Log P 0.7046 
Molar Refractivity 54.8498 cm3 Polarizability 24.855394 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-251 °C (dec.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
34% Pd basis expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
Pd(C5H7O2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 209015 external link
Application
Catalyst employed in the decarboxylative cross-coupling of arylcarboxylic acids with aryl halides.1
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 683388 external link
Packaging
2 g in glass bottle
500 mg in glass bottle
Legal Information
Product of Umicore
Application
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Umicore Precatalysts for Asymmetric and Cross-Coupling Catalysis
Sigma Aldrich - 76045 external link
Application
Application Guide for Palladium Catalyzed Cross-Coupling Reactions

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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