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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
Names and Synonyms:
Phosphonium, (2-Oxo-2-Phenylethyl)Triphenyl-, Bromide (1:1)
Phosphonium, (2-oxo-2-phenylethyl)triphenyl-, bromide (1:1)
Phosphonium, phenacyltriphenyl-, bromide
Phosphonium, (2-oxo-2-phenylethyl)triphenyl-, bromide
Phenacyltriphenylphosphonium bromide
(Benzoylmethyl)triphenylphosphonium bromide
Triphenylphenacylphosphonium bromide
Identifiers:
SMILES:
O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-]
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
Key Properties
Melting Point
271-272 °C
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 | 461.34 g/mol | CAS Common Chemistry |
| 461.33900000000006 g/mol | RDKit | |
| 460.059164054 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 |
| Molar Refractivity | 120.78750000000002 | RDKit |
