Back to Search
Molecule
Cobalt, [1,1′-Bis(Diphenylphosphino-Κp)Ferrocene]Dichloro-, (T-4)-
CAS: 67292-36-8 · C34H28Cl2CoFeP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67292-36-8
- Molecular Formula
- C34H28Cl2CoFeP2
- Molecular Mass
- 684.23 g/mol
Identifiers
CAS Registry Number
67292-36-8
SMILES
[Cl-].[Cl-].[Co+2].[Fe+2].c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1.c1ccc(P(c2ccccc2)c2ccc[cH-]2)cc1
InChI Key
NLCBUHMLTVFFMZ-UHFFFAOYSA-L
InChI
InChI=1S/2C17H14P.2ClH.Co.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;2*1H;;/q2*-1;;;2*+2/p-2
Names and Synonyms
- Cobalt, [1,1′-Bis(Diphenylphosphino-Κp)Ferrocene]Dichloro-, (T-4)- Synonym
- Cobalt, [1,1′-bis(diphenylphosphino-κP)ferrocene]dichloro-, (T-4)- Synonym
- Cobalt, [1,1′-bis(diphenylphosphino)ferrocene-P,P′]dichloro-, (T-4)- Synonym
- Ferrocene, 1,1′-bis(diphenylphosphino)-, cobalt complex Synonym
- Dichloro[ferrocene-1,1′-diylbis(diphenylphosphine-P)]cobalt(II) Synonym
- (1,1′-Bis(diphenylphosphino)ferrocene)dichlorocobalt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 684.23 g/mol | CAS Common Chemistry |
| 684.2300000000001 g/mol | RDKit | |
| 692.288 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Co+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.Co.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;2*1H;;/q2*-1;;;2*+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLCBUHMLTVFFMZ-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Cobalt, [1,1′-bis(diphenylphosphino-κP)ferrocene]dichloro-, (T-4)- | 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 | 682.9724620159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 684.23 g/mol. Edit any field — others recompute live.
