Back to Search
Phosphonium, [2-(1,3-Dioxolan-2-Yl)Ethyl]Triphenyl-, Bromide (1:1)
CAS: 86608-70-0 | C23H24BrO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86608-70-0
Molecular Formula:
C23H24BrO2P
Molecular Mass:
443.32 g/mol
Names and Synonyms:
Phosphonium, [2-(1,3-Dioxolan-2-Yl)Ethyl]Triphenyl-, Bromide (1:1)
Phosphonium, [2-(1,3-dioxolan-2-yl)ethyl]triphenyl-, bromide (1:1)
Phosphonium, [2-(1,3-dioxolan-2-yl)ethyl]triphenyl-, bromide
[2-(1,3-Dioxolan-2-yl)ethyl]triphenylphosphonium bromide
2-(3,3-Dioxolan-2-yl)ethyltriphenylphosphonium bromide
Identifiers:
SMILES:
[Br-].c1ccc([P+](CCC2OCCO2)(c2ccccc2)c2ccccc2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.32 g/mol | CAS Common Chemistry |
| 443.321 g/mol | RDKit | |
| 442.069728738 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 |
| Molar Refractivity | 110.32400000000003 | RDKit |
