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Molecule
Bis(Triphenylphosphine)Palladium Diacetate
CAS: 14588-08-0 · C40H36O4P2Pd
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14588-08-0
- Molecular Formula
- C40H36O4P2Pd
- Molecular Mass
- 749.09 g/mol
Identifiers
CAS Registry Number
14588-08-0
SMILES
CC(=O)[O-].CC(=O)[O-].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
UVBXZOISXNZBLY-UHFFFAOYSA-L
InChI
InChI=1S/2C18H15P.2C2H4O2.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2(3)4;/h2*1-15H;2*1H3,(H,3,4);/q;;;;+2/p-2
Names and Synonyms
- Bis(Triphenylphosphine)Palladium Diacetate Common Name
- Palladium, bis(acetato-κO)bis(triphenylphosphine)- Synonym
- Palladium, bis(acetato)bis(triphenylphosphine)- Synonym
- Palladium, bis(acetato-O)bis(triphenylphosphine)- Synonym
- Bis(acetato)bis(triphenylphosphine)palladium Synonym
- Bis(triphenylphosphine)palladium diacetate Synonym
- Diacetoxybis(triphenylphosphine)palladium Synonym
- Bis(triphenylphosphine)palladium(II) acetate Synonym
- Bis(triphenylphosphine)diacetatopalladium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 749.09 g/mol | CAS Common Chemistry |
| 749.0920000000002 g/mol | RDKit | |
| 749.092 g/mol | RDKit | |
| 753.124 g/mol | chempirical lib | |
| Canonical SMILES | O=C([O-][Pd+2]([O-]C(=O)C)([P](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)[P](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6)C | CAS Common Chemistry |
| InChI | InChI=1S/2C18H15P.2C2H4O2.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2(3)4;/h2*1-15H;2*1H3,(H,3,4);/q;;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=UVBXZOISXNZBLY-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Bis(triphenylphosphine)palladium diacetate | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 80.25999999999999 Ų | RDKit |
| 80.26 Ų | RDKit | |
| 79.78 Ų | chempirical lib | |
| LogP | 4.399500000000005 | RDKit |
| 4.3995 | RDKit | |
| Molar Refractivity | 191.65799999999945 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 748.112368892 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 749.09 g/mol. Edit any field — others recompute live.
