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Molecule
(1,1'-Bis(Diphenylphosphino)Ferrocene)Palladium(Ii) Dichloride
CAS: 72287-26-4 · C34H28Cl2FeP2Pd
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72287-26-4
- Molecular Formula
- C34H28Cl2FeP2Pd
- Molecular Mass
- 731.72 g/mol
Identifiers
CAS Registry Number
72287-26-4
SMILES
[Cl-].[Cl-].[Fe+2].[Pd+2].c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1.c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1
InChI Key
NXQGGXCHGDYOHB-UHFFFAOYSA-L
InChI
InChI=1S/2C17H14P.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;;;;/h2*1-14H;2*1H;;/q2*-1;;;2*+2/p-2
Names and Synonyms
- (1,1'-Bis(Diphenylphosphino)Ferrocene)Palladium(Ii) Dichloride Synonym
- Palladium, [1,1′-bis(diphenylphosphino-κP)ferrocene]dichloro-, (SP-4-2)- Synonym
- Palladium, [1,1′-bis(diphenylphosphino)ferrocene-P,P′]dichloro-, (SP-4-2)- Synonym
- Ferrocene, 1,1′-bis(diphenylphosphino)-, palladium complex Synonym
- (SP-4-2)-[1,1′-Bis(diphenylphosphino-κP)ferrocene]dichloropalladium Synonym
- Dichloro[1,1′-bis(diphenylphosphino)ferrocene]palladium(II) Synonym
- Dichloro[1,1′-bis(diphenylphosphine)ferrocene]palladium(II) Synonym
- 1,1′-Bis(diphenylphosphino)ferrocenepalladium dichloride Synonym
- [1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium Synonym
- (Bis(η5-(diphenylphosphino)cyclopentadienyl)iron)dichloropalladium Synonym
- Dichloro[1,1′-bis(diphenylphosphino)ferrocene]palladium Synonym
- PdCl2(dppf) Synonym
- Dichloro(diphenylphosphinoferrocene)palladium Synonym
- [1,1′-Bis(diphenylphosphino-κP)ferrocene]dichloropalladium Synonym
- Pd(dppf)Cl2 Synonym
- 1,1′-Bis(diphenylphosphino)ferrocenedichloropalladium(II) Synonym
- 1,1′-Bis(diphenylphosphino)ferrocene-palladium(II) dichloride Synonym
- PdCl2(dpdf) Synonym
- [1,1′-Bis(diphenylphosphino)ferrocene]dichloro-palladium(II) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 731.72 g/mol | CAS Common Chemistry |
| 731.7170000000002 g/mol | RDKit | |
| 731.717 g/mol | RDKit | |
| 739.775 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/(1,1%27-Bis(diphenylphosphino)ferrocene)palladium(II)_dichloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Pd+2]1([Cl-])[P](C=2C=CC=CC2)(C=3C=CC=CC3)[C-]45[CH]6=[CH]7[CH]8=[CH]4[Fe+2]789%10%11%1265[CH]=%13[CH]%12=[CH]%11[C-]%10([CH]%139)[P]1(C=%14C=CC=CC%14)C=%15C=CC=CC%15 | CAS Common Chemistry |
| InChI | InChI=1S/2C17H14P.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;;;;/h2*1-14H;2*1H;;/q2*-1;;;2*+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=NXQGGXCHGDYOHB-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | [1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium | CAS Common Chemistry |
| (1,1'-Bis(diphenylphosphino)ferrocene)palladium(II) dichloride | CAS Common Chemistry | |
| Heavy Atom Count | 40 | 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 | 0.33040000000000647 | RDKit |
| 0.3304 | RDKit | |
| Molar Refractivity | 161.4819999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 729.9427530159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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| 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 = 731.72 g/mol. Edit any field — others recompute live.
