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2-(Triphenylphosphoranylidene)Acetaldehyde
CAS: 2136-75-6 | C20H17OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2136-75-6
Molecular Formula:
C20H17OP
Molecular Mass:
304.33 g/mol
Names and Synonyms:
2-(Triphenylphosphoranylidene)Acetaldehyde
Acetaldehyde, 2-(triphenylphosphoranylidene)-
Acetaldehyde, (triphenylphosphoranylidene)-
2-(Triphenylphosphoranylidene)acetaldehyde
(Formylmethylene)triphenylphosphorane
(Triphenylphosphoranylidene)acetaldehyde
(2-Oxoethylidene)triphenylphosphorane
(Triphenylphosphoranylidene)acetaldehye
2-(Triphenyl-λ5-phosphanylidene)acetaldehyde
Identifiers:
SMILES:
O=CC=P(c1ccccc1)(c1ccccc1)c1ccccc1
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
Key Properties
Melting Point
187 °C (decomp)
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 | 304.33 g/mol | CAS Common Chemistry |
| 304.329 g/mol | RDKit | |
| 304.101701794 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 |
| Molar Refractivity | 97.27600000000002 | RDKit |
