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Phosphonium, [2-(1,3-Dioxan-2-Yl)Ethyl]Triphenyl-, Bromide (1:1)
CAS: 69891-92-5 | C24H26BrO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69891-92-5
Molecular Formula:
C24H26BrO2P
Molecular Mass:
457.35 g/mol
Names and Synonyms:
Phosphonium, [2-(1,3-Dioxan-2-Yl)Ethyl]Triphenyl-, Bromide (1:1)
Phosphonium, [2-(1,3-dioxan-2-yl)ethyl]triphenyl-, bromide (1:1)
Phosphonium, [2-(1,3-dioxan-2-yl)ethyl]triphenyl-, bromide
[2-(1,3-Dioxan-2-yl)ethyl]triphenylphosphonium bromide
Identifiers:
SMILES:
[Br-].c1ccc([P+](CCC2OCCCO2)(c2ccccc2)c2ccccc2)cc1
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
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 | 457.35 g/mol | CAS Common Chemistry |
| 457.34800000000007 g/mol | RDKit | |
| 456.085378802 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 |
| Molar Refractivity | 114.94100000000003 | RDKit |
