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Molecule
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
Identifiers
CAS Registry Number
14264-16-5
SMILES
[Cl-].[Cl-].[Ni+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
ZBRJXVVKPBZPAN-UHFFFAOYSA-L
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
Names and Synonyms
- Bis(Triphenylphosphine)Nickel Dichloride Common Name
- Nickel, dichlorobis(triphenylphosphine)- Synonym
- Dichlorobis(triphenylphosphine)nickel Synonym
- Bis(triphenylphosphine)dichloronickel Synonym
- Bis(triphenylphosphine)nickel dichloride Synonym
- Bis(triphenylphosphine)dichloronickel(II) Synonym
- Bis(triphenylphosphine)nickel(II) dichloride Synonym
- NSC 137147 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 654.18 g/mol | CAS Common Chemistry |
| 654.1830000000002 g/mol | RDKit | |
| 654.183 g/mol | RDKit | |
| 658.209 g/mol | chempirical lib | |
| 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 |
| 0.8951 | RDKit | |
| Molar Refractivity | 170.29599999999957 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 652.05532248 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 |
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200 ppm
180
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| 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 = 654.18 g/mol. Edit any field — others recompute live.
