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Molecule
Ethyltriphenylphosphonium Bromide
CAS: 1530-32-1 · C20H20BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1530-32-1
- Molecular Formula
- C20H20BrP
- Molecular Mass
- 371.26 g/mol
Identifiers
CAS Registry Number
1530-32-1
SMILES
CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
JHYNXXDQQHTCHJ-UHFFFAOYSA-M
InChI
InChI=1S/C20H20P.BrH/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 Bromide Synonym
- Phosphonium, ethyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, ethyltriphenyl-, bromide Synonym
- Ethyltriphenylphosphonium bromide Synonym
- Triphenylethylphosphonium bromide Synonym
- TEP Synonym
- TEP (onium compound) Synonym
- SA 242 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.26 g/mol | CAS Common Chemistry |
| 371.258 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H20P.BrH/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=JHYNXXDQQHTCHJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 198-201 °C | CAS Common Chemistry |
| Name | Ethyltriphenylphosphonium bromide | 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 | 370.04859937 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
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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.
External Resources
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MW = 371.26 g/mol. Edit any field — others recompute live.
