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Molecule
Bis(Triphenylphosphine)Iminium Chloride
CAS: 21050-13-5 · C36H30ClNP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21050-13-5
- Molecular Formula
- C36H30ClNP2
- Molecular Mass
- 574.04 g/mol
Identifiers
CAS Registry Number
21050-13-5
SMILES
[Cl-].c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
LVRCYPYRKNAAMX-UHFFFAOYSA-M
InChI
InChI=1S/C36H30NP2.ClH/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;/h1-30H;1H/q+1;/p-1
Names and Synonyms
- Bis(Triphenylphosphine)Iminium Chloride Synonym
- Phosphorus(1+), triphenyl(P,P,P-triphenylphosphine imidato-κN)-, chloride (1:1), (T-4)- Synonym
- Phosphorus(1+), triphenyl(P,P,P-triphenylphosphine imidato)-, chloride Synonym
- Phosphorus(1+), triphenyl(P,P,P-triphenylphosphine imidato-N)-, chloride, (T-4)- Synonym
- Bis(triphenylphosphoranylidene)ammonium chloride Synonym
- Phosphorus(1+), triphenyl(P,P,P-triphenylphosphine imidato-κN)-, chloride, (T-4)- Synonym
- Phosphine imide, P,P,P-triphenyl-, phosphorus complex Synonym
- Bis(triphenylphosphine)iminium chloride Synonym
- Triphenyl(P,P,P-triphenylphosphine imidato)phosphorus(1+) chloride Synonym
- Bis(triphenylphosphine)iminium monochloride Synonym
- PPNCl Synonym
- Bis(triphenylphosphoranylidene)iminium chloride Synonym
- Bis(triphenylphosphoranyldiene)ammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 574.04 g/mol | CAS Common Chemistry |
| 574.0440000000002 g/mol | RDKit | |
| 574.044 g/mol | RDKit | |
| 574.041 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis(triphenylphosphine)iminium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-].N(=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/C36H30NP2.ClH/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;/h1-30H;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LVRCYPYRKNAAMX-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 272 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Bis(triphenylphosphine)iminium chloride | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 4.077200000000004 | RDKit |
| 4.0772 | RDKit | |
| Molar Refractivity | 172.72399999999953 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 573.1542009000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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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 = 574.04 g/mol. Edit any field — others recompute live.
