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Molecule
Phosphonium, (2-Oxo-2-Phenylethyl)Triphenyl-, Bromide (1:1)
CAS: 6048-29-9 · C26H22BrOP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6048-29-9
- Molecular Formula
- C26H22BrOP
- Molecular Mass
- 461.34 g/mol
Identifiers
CAS Registry Number
6048-29-9
SMILES
O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-]
InChI Key
AEHDSYHVTDJGDN-UHFFFAOYSA-M
InChI
InChI=1S/C26H22OP.BrH/c27-26(22-13-5-1-6-14-22)21-28(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, (2-Oxo-2-Phenylethyl)Triphenyl-, Bromide (1:1) Synonym
- Phosphonium, (2-oxo-2-phenylethyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, phenacyltriphenyl-, bromide Synonym
- Phosphonium, (2-oxo-2-phenylethyl)triphenyl-, bromide Synonym
- Phenacyltriphenylphosphonium bromide Synonym
- (Benzoylmethyl)triphenylphosphonium bromide Synonym
- Triphenylphenacylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.34 g/mol | CAS Common Chemistry |
| 461.33900000000006 g/mol | RDKit | |
| 461.339 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(C=1C=CC=CC1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H22OP.BrH/c27-26(22-13-5-1-6-14-22)21-28(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=AEHDSYHVTDJGDN-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 271-272 °C | CAS Common Chemistry |
| Name | Phosphonium, (2-oxo-2-phenylethyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8673999999999995 | RDKit |
| 1.8674 | RDKit | |
| Molar Refractivity | 120.78750000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0385 | RDKit |
| 0.04 | chempirical lib | |
| Exact Mass | 460.059164054 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 461.34 g/mol. Edit any field — others recompute live.
