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Molecule
Phosphonium, Triphenyl(Phenylmethyl)-, Bromide (1:1)
CAS: 1449-46-3 · C25H22BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1449-46-3
- Molecular Formula
- C25H22BrP
- Molecular Mass
- 433.33 g/mol
Identifiers
CAS Registry Number
1449-46-3
SMILES
[Br-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
WTEPWWCRWNCUNA-UHFFFAOYSA-M
InChI
InChI=1S/C25H22P.BrH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Triphenyl(Phenylmethyl)-, Bromide (1:1) Synonym
- Phosphonium, triphenyl(phenylmethyl)-, bromide (1:1) Synonym
- Phosphonium, benzyltriphenyl-, bromide Synonym
- Phosphonium, triphenyl(phenylmethyl)-, bromide Synonym
- Benzyltriphenylphosphonium bromide Synonym
- Triphenylbenzylphosphonium bromide Synonym
- (Phenylmethyl)triphenylphosphonium bromide Synonym
- U-CAT SA 5003 Synonym
- Triphenyl(phenylmethyl)phosphonium bromide Synonym
- NSC 54813 Synonym
- Bromo(benzyl)triphenylphosphorane Synonym
- PX 2H Synonym
- B 2025 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.33 g/mol | CAS Common Chemistry |
| 433.32900000000006 g/mol | RDKit | |
| 433.329 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H22P.BrH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WTEPWWCRWNCUNA-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 288 °C | CAS Common Chemistry |
| Name | Phosphonium, triphenyl(phenylmethyl)-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1846999999999994 | RDKit |
| 2.1847 | RDKit | |
| Molar Refractivity | 115.29400000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.04 | RDKit |
| Exact Mass | 432.064249434 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 = 433.33 g/mol. Edit any field — others recompute live.
