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Bis(Triphenylphosphine)Nickel Dichloride
CAS: 14264-16-5 | C36H30Cl2NiP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14264-16-5
Molecular Formula:
C36H30Cl2NiP2
Molecular Mass:
654.18 g/mol
Names and Synonyms:
Bis(Triphenylphosphine)Nickel Dichloride
Nickel, dichlorobis(triphenylphosphine)-
Dichlorobis(triphenylphosphine)nickel
Bis(triphenylphosphine)dichloronickel
Bis(triphenylphosphine)nickel dichloride
Bis(triphenylphosphine)dichloronickel(II)
Bis(triphenylphosphine)nickel(II) dichloride
NSC 137147
Identifiers:
SMILES:
[Cl-].[Cl-].[Ni+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/2C18H15P.2ClH.Ni/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
247-250 °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 | 654.18 g/mol | CAS Common Chemistry |
| 654.1830000000002 g/mol | RDKit | |
| 652.05532248 g/mol | RDKit | |
| Canonical SMILES | [Cl-][Ni+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.Ni/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=ZBRJXVVKPBZPAN-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 247-250 °C | CAS Common Chemistry |
| Name | Bis(triphenylphosphine)nickel dichloride | 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 |
