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Molecule
2-(Triphenylphosphoranylidene)Acetaldehyde
CAS: 2136-75-6 · C20H17OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2136-75-6
- Molecular Formula
- C20H17OP
- Molecular Mass
- 304.33 g/mol
Identifiers
CAS Registry Number
2136-75-6
SMILES
O=CC=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
CQCAYWAIRTVXIY-UHFFFAOYSA-N
InChI
InChI=1S/C20H17OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
Names and Synonyms
- 2-(Triphenylphosphoranylidene)Acetaldehyde Synonym
- Acetaldehyde, 2-(triphenylphosphoranylidene)- Synonym
- Acetaldehyde, (triphenylphosphoranylidene)- Synonym
- 2-(Triphenylphosphoranylidene)acetaldehyde Synonym
- (Formylmethylene)triphenylphosphorane Synonym
- (Triphenylphosphoranylidene)acetaldehyde Synonym
- (2-Oxoethylidene)triphenylphosphorane Synonym
- (Triphenylphosphoranylidene)acetaldehye Synonym
- 2-(Triphenyl-λ5-phosphanylidene)acetaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.33 g/mol | CAS Common Chemistry |
| 304.329 g/mol | RDKit | |
| Canonical SMILES | O=CC=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H17OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H | CAS Common Chemistry |
| InChI Key | InChIKey=CQCAYWAIRTVXIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C (decomp) | CAS Common Chemistry |
| Name | 2-(Triphenylphosphoranylidene)acetaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.981600000000001 | RDKit |
| 2.9816 | RDKit | |
| Molar Refractivity | 97.27600000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 304.101701794 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 = 304.33 g/mol. Edit any field — others recompute live.
