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Molecule
1-Phenyl-2-(Triphenylphosphoranylidene)Ethanone
CAS: 859-65-4 · C26H21OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 859-65-4
- Molecular Formula
- C26H21OP
- Molecular Mass
- 380.43 g/mol
Identifiers
CAS Registry Number
859-65-4
SMILES
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChI Key
MZRSAJZDYIISJW-UHFFFAOYSA-N
InChI
InChI=1S/C26H21OP/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/h1-21H
Names and Synonyms
- 1-Phenyl-2-(Triphenylphosphoranylidene)Ethanone Systematic Name
- Ethanone, 1-phenyl-2-(triphenylphosphoranylidene)- Synonym
- Acetophenone, 2-(triphenylphosphoranylidene)- Synonym
- 1-Phenyl-2-(triphenylphosphoranylidene)ethanone Synonym
- 2-(Triphenylphosphoranylidene)acetophenone Synonym
- Phenacylidenetriphenylphosphorane Synonym
- (Phenylcarbonylmethylene)triphenylphosphorane Synonym
- SKF 45359 Synonym
- α-(Triphenylphosphoranylidene)acetophenone Synonym
- (Benzoylmethylene)triphenylphosphorane Synonym
- (2-Oxo-2-phenylethylidene)triphenylphosphorane Synonym
- NSC 167167 Synonym
- Triphenylphosphoranylideneacetophenone Synonym
- 1-Phenyl-2-(triphenylphosphanylidene)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.43 g/mol | CAS Common Chemistry |
| 380.4270000000001 g/mol | RDKit | |
| 380.427 g/mol | RDKit | |
| Canonical SMILES | O=C(C=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H21OP/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/h1-21H | CAS Common Chemistry |
| InChI Key | InChIKey=MZRSAJZDYIISJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C | CAS Common Chemistry |
| Name | 1-Phenyl-2-(triphenylphosphoranylidene)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.665600000000004 | RDKit |
| 4.6656 | RDKit | |
| 4.89 | chempirical lib | |
| Molar Refractivity | 121.9845 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 380.133001922 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 |
|---|
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 = 380.43 g/mol. Edit any field — others recompute live.
