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Molecule
Triphenylphosphine Dichloride
CAS: 2526-64-9 · C18H15Cl2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2526-64-9
- Molecular Formula
- C18H15Cl2P
- Molecular Mass
- 333.20 g/mol
Identifiers
CAS Registry Number
2526-64-9
SMILES
ClP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
ASWXNYNXAOQCCD-UHFFFAOYSA-N
InChI
InChI=1S/C18H15Cl2P/c19-21(20,16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
Names and Synonyms
- Triphenylphosphine Dichloride Common Name
- Phosphorane, dichlorotriphenyl- Synonym
- Dichlorotriphenylphosphorane Synonym
- Triphenylphosphine dichloride Synonym
- Triphenyldichlorophosphorane Synonym
- Triphenylphosphorus dichloride Synonym
- Triphenylphosphorane dichloride Synonym
- NSC 91701 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.20 g/mol | CAS Common Chemistry |
| 333.1980000000001 g/mol | RDKit | |
| 333.198 g/mol | RDKit | |
| 333.192 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triphenylphosphine_dichloride | CAS Common Chemistry |
| Canonical SMILES | ClP(Cl)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15Cl2P/c19-21(20,16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=ASWXNYNXAOQCCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C | CAS Common Chemistry |
| Name | Dichlorotriphenylphosphorane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.823800000000005 | RDKit |
| 4.8238 | RDKit | |
| 5.11 | chempirical lib | |
| Molar Refractivity | 96.85400000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 332.02884247000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| 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.
External Resources
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MW = 333.20 g/mol. Edit any field — others recompute live.
