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Bis(Triphenylphosphine)Palladium Chloride
CAS: 13965-03-2 | C36H30Cl2P2Pd
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13965-03-2
Molecular Formula:
C36H30Cl2P2Pd
Molecular Mass:
701.91 g/mol
Names and Synonyms:
Bis(Triphenylphosphine)Palladium Chloride
Palladium, dichlorobis(triphenylphosphine)-
Dichlorobis(triphenylphosphine)palladium
Bis(triphenylphosphine)dichloropalladium
Bis(triphenylphosphine)palladium chloride
Bis(triphenylphosphine)palladium(II) dichloride
Dichlorobis(triphenylphosphine)palladium(II)
Bis(triphenylphosphine)palladium(II) chloride
Bis(triphenylphosphine)palladium dichloride
Palladiumbis(triphenylphosphine) dichloride
NSC 122924
Bis(triphenylphosphino)palladium chloride
Bis(triphenylphosphino)-palladium(II) dichloride
B 1667
Identifiers:
SMILES:
[Cl-].[Cl-].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/2C18H15P.2ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;/q;;;;+2/p-2
Key Properties
Melting Point
297-298 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 701.91 g/mol | CAS Common Chemistry |
| 701.9100000000002 g/mol | RDKit | |
| 700.0234655800001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis(triphenylphosphine)palladium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Pd+2]([Cl-])([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 | CAS Common Chemistry |
| InChI | InChI=1S/2C18H15P.2ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;/q;;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=YNHIGQDRGKUECZ-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 297-298 °C | CAS Common Chemistry |
| Name | Dichlorobis(triphenylphosphine)palladium | CAS Common Chemistry |
| Bis(triphenylphosphine)palladium chloride | CAS Common Chemistry | |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.8951000000000064 | RDKit |
| Molar Refractivity | 170.29599999999957 | RDKit |
