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Phosphonium, [(4-Ethoxyphenyl)Methyl]Triphenyl-, Bromide (1:1)
CAS: 82105-88-2 | C27H26BrOP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82105-88-2
Molecular Formula:
C27H26BrOP
Molecular Mass:
477.38 g/mol
Names and Synonyms:
Phosphonium, [(4-Ethoxyphenyl)Methyl]Triphenyl-, Bromide (1:1)
Phosphonium, [(4-ethoxyphenyl)methyl]triphenyl-, bromide (1:1)
Phosphonium, [(4-ethoxyphenyl)methyl]triphenyl-, bromide
(4-Ethoxybenzyl)triphenylphosphonium bromide
Identifiers:
SMILES:
CCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChI:
InChI=1S/C27H26OP.BrH/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-21H,2,22H2,1H3;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 | 477.38 g/mol | CAS Common Chemistry |
| 477.38200000000006 g/mol | RDKit | |
| 476.090464182 g/mol | RDKit | |
| Canonical SMILES | [Br-].O(C1=CC=C(C=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4)CC | CAS Common Chemistry |
| InChI | InChI=1S/C27H26OP.BrH/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-21H,2,22H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MZBKKJRCQNVENM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, [(4-ethoxyphenyl)methyl]triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.5834 | RDKit |
| Molar Refractivity | 126.46300000000001 | RDKit |
