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Molecule
Ethyltriphenylphosphonium Chloride
CAS: 896-33-3 · C20H20ClP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 896-33-3
- Molecular Formula
- C20H20ClP
- Molecular Mass
- 326.81 g/mol
Identifiers
CAS Registry Number
896-33-3
SMILES
CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
NJXBVBPTDHBAID-UHFFFAOYSA-M
InChI
InChI=1S/C20H20P.ClH/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h3-17H,2H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Ethyltriphenylphosphonium Chloride Synonym
- Phosphonium, ethyltriphenyl-, chloride (1:1) Synonym
- Phosphonium, ethyltriphenyl-, chloride Synonym
- Ethyltriphenylphosphonium chloride Synonym
- Triphenylethylphosphonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.81 g/mol | CAS Common Chemistry |
| 326.807 g/mol | RDKit | |
| 326.804 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H20P.ClH/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h3-17H,2H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NJXBVBPTDHBAID-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 234-236 °C | CAS Common Chemistry |
| Name | Ethyltriphenylphosphonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.0043999999999997 | RDKit |
| 1.0044 | RDKit | |
| Molar Refractivity | 95.68900000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 326.09911495 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 |
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200 ppm
180
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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 = 326.81 g/mol. Edit any field — others recompute live.
