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Phosphonium, (1-Methyl-2-Oxo-2-Phenylethyl)Triphenyl-, Bromide (1:1)
CAS: 2689-63-6 | C27H24BrOP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2689-63-6
Molecular Formula:
C27H24BrOP
Molecular Mass:
475.37 g/mol
Names and Synonyms:
Phosphonium, (1-Methyl-2-Oxo-2-Phenylethyl)Triphenyl-, Bromide (1:1)
Phosphonium, (1-methyl-2-oxo-2-phenylethyl)triphenyl-, bromide (1:1)
Phosphonium, (α-methylphenacyl)triphenyl-, bromide
Phosphonium, (1-methyl-2-oxo-2-phenylethyl)triphenyl-, bromide
(α-Methylphenacyl)triphenylphosphonium bromide
Identifiers:
SMILES:
CC(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C27H24OP.BrH/c1-22(27(28)23-14-6-2-7-15-23)29(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;/h2-22H,1H3;1H/q+1;/p-1
Key Properties
Melting Point
245-245.5 °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 | 475.37 g/mol | CAS Common Chemistry |
| 475.36600000000004 g/mol | RDKit | |
| 474.074814118 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(C=1C=CC=CC1)C(C)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H24OP.BrH/c1-22(27(28)23-14-6-2-7-15-23)29(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;/h2-22H,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PSYONAVRWJIHHC-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 245-245.5 °C | CAS Common Chemistry |
| Name | Phosphonium, (1-methyl-2-oxo-2-phenylethyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 2.2558999999999996 | RDKit |
| Molar Refractivity | 125.38250000000001 | RDKit |
