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Molecule
Phosphonium, [2-(1,3-Dioxan-2-Yl)Ethyl]Triphenyl-, Bromide (1:1)
CAS: 69891-92-5 · C24H26BrO2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69891-92-5
- Molecular Formula
- C24H26BrO2P
- Molecular Mass
- 457.35 g/mol
Identifiers
CAS Registry Number
69891-92-5
SMILES
[Br-].c1ccc([P+](CCC2OCCCO2)(c2ccccc2)c2ccccc2)cc1
InChI Key
XETDBHNHTOJWPZ-UHFFFAOYSA-M
InChI
InChI=1S/C24H26O2P.BrH/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24;/h1-9,11-16,24H,10,17-20H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, [2-(1,3-Dioxan-2-Yl)Ethyl]Triphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, [2-(1,3-dioxan-2-yl)ethyl]triphenyl-, bromide (1:1) Synonym
- Phosphonium, [2-(1,3-dioxan-2-yl)ethyl]triphenyl-, bromide Synonym
- [2-(1,3-Dioxan-2-yl)ethyl]triphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.35 g/mol | CAS Common Chemistry |
| 457.34800000000007 g/mol | RDKit | |
| 457.348 g/mol | RDKit | |
| Canonical SMILES | [Br-].O1CCCOC1CC[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H26O2P.BrH/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24;/h1-9,11-16,24H,10,17-20H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XETDBHNHTOJWPZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, [2-(1,3-dioxan-2-yl)ethyl]triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.1376000000000022 | RDKit |
| 1.1376 | RDKit | |
| Molar Refractivity | 114.94100000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 456.085378802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 457.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H26BrO2P.
