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Molecule
Phosphonium, [2-(1,3-Dioxolan-2-Yl)Ethyl]Triphenyl-, Bromide (1:1)
CAS: 86608-70-0 · C23H24BrO2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86608-70-0
- Molecular Formula
- C23H24BrO2P
- Molecular Mass
- 443.32 g/mol
Identifiers
CAS Registry Number
86608-70-0
SMILES
[Br-].c1ccc([P+](CCC2OCCO2)(c2ccccc2)c2ccccc2)cc1
InChI Key
ZCJKBPSRKLHANV-UHFFFAOYSA-M
InChI
InChI=1S/C23H24O2P.BrH/c1-4-10-20(11-5-1)26(21-12-6-2-7-13-21,22-14-8-3-9-15-22)19-16-23-24-17-18-25-23;/h1-15,23H,16-19H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, [2-(1,3-Dioxolan-2-Yl)Ethyl]Triphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, [2-(1,3-dioxolan-2-yl)ethyl]triphenyl-, bromide (1:1) Synonym
- Phosphonium, [2-(1,3-dioxolan-2-yl)ethyl]triphenyl-, bromide Synonym
- [2-(1,3-Dioxolan-2-yl)ethyl]triphenylphosphonium bromide Synonym
- 2-(3,3-Dioxolan-2-yl)ethyltriphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.32 g/mol | CAS Common Chemistry |
| 443.321 g/mol | RDKit | |
| Canonical SMILES | [Br-].O1CCOC1CC[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O2P.BrH/c1-4-10-20(11-5-1)26(21-12-6-2-7-13-21,22-14-8-3-9-15-22)19-16-23-24-17-18-25-23;/h1-15,23H,16-19H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCJKBPSRKLHANV-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, [2-(1,3-dioxolan-2-yl)ethyl]triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 0.7475000000000025 | RDKit |
| 0.7475 | RDKit | |
| Molar Refractivity | 110.32400000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 442.069728738 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 = 443.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H24BrO2P.
