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Molecule
(1,3-Dioxolan-2-Ylmethyl)Triphenylphosphonium Bromide
CAS: 52509-14-5 · C22H22BrO2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52509-14-5
- Molecular Formula
- C22H22BrO2P
- Molecular Mass
- 429.29 g/mol
Identifiers
CAS Registry Number
52509-14-5
SMILES
[Br-].c1ccc([P+](CC2OCCO2)(c2ccccc2)c2ccccc2)cc1
InChI Key
FRHRVQQUICVJDG-UHFFFAOYSA-M
InChI
InChI=1S/C22H22O2P.BrH/c1-4-10-19(11-5-1)25(18-22-23-16-17-24-22,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18H2;1H/q+1;/p-1
Names and Synonyms
- (1,3-Dioxolan-2-Ylmethyl)Triphenylphosphonium Bromide Synonym
- Phosphonium, (1,3-dioxolan-2-ylmethyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (1,3-dioxolan-2-ylmethyl)triphenyl-, bromide Synonym
- (1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide Synonym
- 1,3-Dioxylany-2-yl)triphenylphosphonium bromide Synonym
- [(1,3-Dioxolan-2-yl)methyl]triphenylphosphanium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.29 g/mol | CAS Common Chemistry |
| 429.29400000000004 g/mol | RDKit | |
| 429.294 g/mol | RDKit | |
| Canonical SMILES | [Br-].O1CCOC1C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O2P.BrH/c1-4-10-19(11-5-1)25(18-22-23-16-17-24-22,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FRHRVQQUICVJDG-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | (1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.3574000000000028 | RDKit |
| 0.3574 | RDKit | |
| Molar Refractivity | 105.70700000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 428.054078674 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 429.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22BrO2P.
