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Molecule
(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
Identifiers
CAS Registry Number
2767-70-6
SMILES
O=[N+]([O-])c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChI Key
IPJPTPFIJLFWLP-UHFFFAOYSA-M
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
Names and Synonyms
- (4-Nitrobenzyl)Triphenylphosphonium Bromide Common Name
- Phosphonium, [(4-nitrophenyl)methyl]triphenyl-, bromide (1:1) Synonym
- Phosphonium, (p-nitrobenzyl)triphenyl-, bromide Synonym
- Phosphonium, [(4-nitrophenyl)methyl]triphenyl-, bromide Synonym
- (p-Nitrobenzyl)triphenylphosphonium bromide Synonym
- (4-Nitrobenzyl)triphenylphosphonium bromide Synonym
- Triphenyl(p-nitrobenzyl)phosphonium bromide Synonym
- NSC 104840 Synonym
- NSC 617038 Synonym
- Bromo[(4-nitrophenyl)methyl]triphenylphosphorane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.33 g/mol | CAS Common Chemistry |
| 478.3260000000001 g/mol | RDKit | |
| 478.326 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 |
| 2.0929 | RDKit | |
| Molar Refractivity | 121.9484 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.04 | RDKit |
| Exact Mass | 477.04932764200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 478.33 g/mol. Edit any field — others recompute live.
