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Molecule
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
Identifiers
CAS Registry Number
2689-63-6
SMILES
CC(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
PSYONAVRWJIHHC-UHFFFAOYSA-M
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
Names and Synonyms
- Phosphonium, (1-Methyl-2-Oxo-2-Phenylethyl)Triphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, (1-methyl-2-oxo-2-phenylethyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (α-methylphenacyl)triphenyl-, bromide Synonym
- Phosphonium, (1-methyl-2-oxo-2-phenylethyl)triphenyl-, bromide Synonym
- (α-Methylphenacyl)triphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.37 g/mol | CAS Common Chemistry |
| 475.36600000000004 g/mol | RDKit | |
| 475.366 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 |
| 2.2559 | RDKit | |
| Molar Refractivity | 125.38250000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0741 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 474.074814118 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 = 475.37 g/mol. Edit any field — others recompute live.
