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(Carbethoxyethylidene)Triphenylphosphorane
CAS: 5717-37-3 | C23H23O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5717-37-3
Molecular Formula:
C23H23O2P
Molecular Mass:
362.41 g/mol
Names and Synonyms:
(Carbethoxyethylidene)Triphenylphosphorane
Propanoic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
Propionic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
Ethyl 2-(triphenylphosphoranylidene)propionate
1-(Ethoxycarbonyl)ethylidenetriphenylphosphorane
Ethyl 2-(triphenylphosphoranylidene)propanoate
Triphenyl-α-ethoxycarbonylethylidenephosphorane
2-(Triphenylphosphoranylidene)propanoic acid ethyl ester
[α-(Ethoxycarbonyl)ethylidene]triphenylphosphorane
α-(ethoxycarbonyl)ethylenetriphenylphosphorane
1-Carboethoxyethylidenetriphenylphosphorane
(Carbethoxyethylidene)triphenylphosphorane
NSC 76468
Ethyl methyltriphenylphosphoranylideneacetate
(1-[Ethoxycarbonyl]ethylidene)triphenylphosphoran
((Ethoxycarbonyl)ethylidene)triphenylphosphorane
Ethyl 2-(triphenyl-λ5-phosphanylidene)propanoate
2-(Triphenyl-λ*5*-phosphanylidene)-propionic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C23H23O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3H2,1-2H3
Key Properties
Melting Point
156-157 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 362.41 g/mol | CAS Common Chemistry |
| 362.40900000000005 g/mol | RDKit | |
| 362.14356660600004 g/mol | RDKit | |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C)=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H23O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KZENFXVDPUMQOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Carbethoxyethylidene)triphenylphosphorane | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.7359000000000027 | RDKit |
| Molar Refractivity | 112.46200000000002 | RDKit |
