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Molecule
1,1'-Bis(Diphenylphosphino)Ferrocene
CAS: 12150-46-8 · C34H28FeP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12150-46-8
- Molecular Formula
- C34H28FeP2
- Molecular Mass
- 554.39 g/mol
Identifiers
CAS Registry Number
12150-46-8
SMILES
[Fe+2].c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1.c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1
InChI Key
KZPYGQFFRCFCPP-UHFFFAOYSA-N
InChI
InChI=1S/2C17H14P.Fe/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;/q2*-1;+2
Names and Synonyms
- 1,1'-Bis(Diphenylphosphino)Ferrocene Systematic Name
- Ferrocene, 1,1′-bis(diphenylphosphino)- Synonym
- Phosphine, 1,1′-ferrocenediylbis[diphenyl- Synonym
- Phosphine, cyclopentadienyldiphenyl-, iron deriv. Synonym
- 1,1′-Bis(diphenylphosphino)ferrocene Synonym
- DPPF Synonym
- 1,1′-Ferrocendiylbis(diphenylphosphine) Synonym
- NSC 238923 Synonym
- 1,1-Bis(diphenylphosphino)ferrocene Synonym
- 1,10-Bis(diphenylphosphanyl)ferrocene Synonym
- Zirconium ionophore I Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 554.39 g/mol | CAS Common Chemistry |
| 554.3910000000002 g/mol | RDKit | |
| 554.391 g/mol | RDKit | |
| 558.423 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1%27-Bis(diphenylphosphino)ferrocene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)[C-]34[CH]5=[CH]6[CH]7=[CH]3[Fe+2]6789%10%1154[CH]=%12[CH]%11=[CH]%10[C-]9(P(C=%13C=CC=CC%13)C=%14C=CC=CC%14)[CH]%128 | CAS Common Chemistry |
| InChI | InChI=1S/2C17H14P.Fe/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;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=KZPYGQFFRCFCPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-184 °C | CAS Common Chemistry |
| Name | 1,1-Bis(diphenylphosphino)ferrocene | CAS Common Chemistry |
| Heavy Atom Count | 37 | 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 | 6.324900000000007 | RDKit |
| 6.3249 | RDKit | |
| Molar Refractivity | 161.4819999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 554.101561656 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
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 554.39 g/mol. Edit any field — others recompute live.
