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3375-31-3 molecular structure
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tripalladium(2+) ion hexaacetate

ChemBase ID: 302722
Molecular Formular: C12H18O12Pd3
Molecular Mass: 673.52412
Monoisotopic Mass: 671.79028402
SMILES and InChIs

SMILES:
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Pd+2].[Pd+2].[Pd+2]
Canonical SMILES:
[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.[Pd+2].[Pd+2].[Pd+2]
InChI:
InChI=1S/6C2H4O2.3Pd/c6*1-2(3)4;;;/h6*1H3,(H,3,4);;;/q;;;;;;3*+2/p-6
InChIKey:
VFXXDLSJPITVGX-UHFFFAOYSA-H

Cite this record

CBID:302722 http://www.chembase.cn/molecule-302722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tripalladium(2+) ion hexaacetate
IUPAC Traditional name
tripalladium(2+) ion hexaacetate
Synonyms
Palladium diacetate
Palladium(II) acetate, trimer
Acetic acid palladium(II) salt
乙酸钯(II), 三聚体
CAS Number
3375-31-3
EC Number
222-164-4
MDL Number
MFCD00012453
Merck Index
146991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar 10516 external link Add to cart 43086 external link Add to cart
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.54344  H Acceptors
H Donor LogD (pH = 5.5) -1.2242727 
LogD (pH = 7.4) -2.9968748  Log P -0.22334571 
Molar Refractivity 23.4808 cm3 Polarizability 4.912116 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble as monomer in glacial acetic acid or as trimer in benzene expand Show data source
Apperance
Needles expand Show data source
Powder expand Show data source
Melting Point
ca 205°C dec. expand Show data source
RTECS
AJ9000000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
41-43-53 expand Show data source
Safety Statements
24-26-37/39-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H318-H317-H413 expand Show data source
GHS Precautionary statements
P261-P280-P305+P351+P338-P302+P352-P321-P501A expand Show data source
Purity
99.98% (metals basis), Pd 47% min expand Show data source
Pd 45.9-48.4% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • o-Allylic or o-vinylic phenols undergo phosphine-free Pd-catalyzed cross-coupling with vinylic halides and triflates, giving dihydrobenzopyrans and dihydrobenzofurans respectively: Tetrahedron Lett., 39, 237 (1998):
  • • In the presence of TBAB, catalyzes direct homocoupling of aryl halides: Tetrahedron Lett., 39, 2559 (1998).
  • • Use in an improved "Wacker" oxidation of terminal alkenes to 2-alkanones, with p-Benzoquinone, A13162, as the co-oxidant, gives rates up to 50 times higher than earlier procedures: J. Org. Chem., 55, 2924 (1990).
  • • Also catalyzes the allylic acetoxylation of cycloalkenes: Org. Synth. Coll., 8, 137 (1993).
  • • For catalysis of the efficient "ligandless" Suzuki cross-coupling of arylboronic acids with aryl iodides, see: J. Org. Chem., 59, 5034 (1994); Org. Synth., 75, 61 (1997).
  • • For a brief feature on uses of palladium acetate in synthesis, see: Synlett, 329 (2006).
  • • For the Heck-type reaction of arenediazonium salts with alkenes, see p-Anisidine, A10946.
  • • Widely used as catalyst, in the presence of a phosphine ligand and a base, in the Heck (or Mizoroki-Heck) reaction, for coupling of aryl or vinyl halides with alkenes. Reviews: Org. React., 27, 345 (1982); Acc. Chem. Res., 12, 146 (1979); 28, 2 (1995);Angew. Chem. Int. Ed., 33, 2379 (1994); Chem. Rev., 100, 3009 (2000). In many reactions, e.g. the arylation of ɑ?-unsaturated esters, Tri(o-tolyl)phosphine, A12093 is superior to triphenylphosphine: J. Org. Chem., 43, 2952 (1978).
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PATENTS

PATENTS

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INTERNET

INTERNET

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