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(4-Nitrobenzyl)Triphenylphosphonium Bromide
CAS: 2767-70-6 | C25H21BrNO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2767-70-6
Molecular Formula:
C25H21BrNO2P
Molecular Mass:
478.33 g/mol
Names and Synonyms:
(4-Nitrobenzyl)Triphenylphosphonium Bromide
Phosphonium, [(4-nitrophenyl)methyl]triphenyl-, bromide (1:1)
Phosphonium, (p-nitrobenzyl)triphenyl-, bromide
Phosphonium, [(4-nitrophenyl)methyl]triphenyl-, bromide
(p-Nitrobenzyl)triphenylphosphonium bromide
(4-Nitrobenzyl)triphenylphosphonium bromide
Triphenyl(p-nitrobenzyl)phosphonium bromide
NSC 104840
NSC 617038
Bromo[(4-nitrophenyl)methyl]triphenylphosphorane
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChI:
InChI=1S/C25H21NO2P.BrH/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1
Key Properties
Melting Point
261 °C (decomp)
CAS Common Chemistry
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 | 478.33 g/mol | CAS Common Chemistry |
| 478.3260000000001 g/mol | RDKit | |
| 477.04932764200004 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=N(=O)C1=CC=C(C=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H21NO2P.BrH/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IPJPTPFIJLFWLP-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 261 °C (decomp) | CAS Common Chemistry |
| Name | (4-Nitrobenzyl)triphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.0928999999999993 | RDKit |
| Molar Refractivity | 121.9484 | RDKit |
