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Molecule
Dichloro(1,3-Bis(Diphenylphosphino)Propane)Nickel
CAS: 15629-92-2 · C27H26Cl2NiP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15629-92-2
- Molecular Formula
- C27H26Cl2NiP2
- Molecular Mass
- 542.05 g/mol
Identifiers
CAS Registry Number
15629-92-2
SMILES
[Cl-].[Cl-].[Ni+2].c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChI Key
ZBQUMMFUJLOTQC-UHFFFAOYSA-L
InChI
InChI=1S/C27H26P2.2ClH.Ni/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;;;/h1-12,14-21H,13,22-23H2;2*1H;/q;;;+2/p-2
Names and Synonyms
- Dichloro(1,3-Bis(Diphenylphosphino)Propane)Nickel Synonym
- Nickel, dichloro[1,1′-(1,3-propanediyl)bis[1,1-diphenylphosphine-κP]]- Synonym
- Nickel, dichloro[trimethylenebis[diphenylphosphine]]- Synonym
- Nickel, dichloro[1,3-propanediylbis[diphenylphosphine]-P,P′]- Synonym
- Nickel, dichloro[1,3-propanediylbis[diphenylphosphine-κP]]- Synonym
- Phosphine, 1,3-propanediylbis[diphenyl-, nickel complex Synonym
- Dichloro[1,1′-(1,3-propanediyl)bis[1,1-diphenylphosphine-κP]]nickel Synonym
- Bis[1,3-bis(diphenylphosphino)propane]dichloronickel Synonym
- [1,3-Bis(diphenylphosphino)propane]nickel(II) chloride Synonym
- (1,3-Bis(diphenylphosphino)propane)dichloronickel Synonym
- [Bis(diphenylphosphino)propane]nickel dichloride Synonym
- Dichloro[1,3-bis(diphenylphosphino)propane]nickel Synonym
- Nickel 1,3-bis(diphenylphosphino)propane dichloride Synonym
- 1,3-Bis(diphenylphosphino)propane nickel chloride Synonym
- 1,3-Bis(diphenylphosphino)nickel dichloride Synonym
- 1,3-Bis(diphenylphosphino)propanenickel dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 542.05 g/mol | CAS Common Chemistry |
| 542.0520000000001 g/mol | RDKit | |
| 542.052 g/mol | RDKit | |
| 546.078 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichloro(1,3-bis(diphenylphosphino)propane)nickel | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Ni+2]1([Cl-])[P](C=2C=CC=CC2)(C=3C=CC=CC3)CCC[P]1(C=4C=CC=CC4)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H26P2.2ClH.Ni/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;;;/h1-12,14-21H,13,22-23H2;2*1H;/q;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBQUMMFUJLOTQC-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 210-220 °C | CAS Common Chemistry |
| Name | Dichloro[1,1′-(1,3-propanediyl)bis[1,1-diphenylphosphine-κP]]nickel | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -0.3521999999999941 | RDKit |
| -0.3522 | RDKit | |
| Molar Refractivity | 132.49499999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 540.024022352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 542.05 g/mol. Edit any field — others recompute live.
