Back to Search
Molecule
(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
Identifiers
CAS Registry Number
5717-37-3
SMILES
CCOC(=O)C(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
KZENFXVDPUMQOE-UHFFFAOYSA-N
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
Names and Synonyms
- (Carbethoxyethylidene)Triphenylphosphorane Synonym
- Propanoic acid, 2-(triphenylphosphoranylidene)-, ethyl ester Synonym
- Propionic acid, 2-(triphenylphosphoranylidene)-, ethyl ester Synonym
- Ethyl 2-(triphenylphosphoranylidene)propionate Synonym
- 1-(Ethoxycarbonyl)ethylidenetriphenylphosphorane Synonym
- Ethyl 2-(triphenylphosphoranylidene)propanoate Synonym
- Triphenyl-α-ethoxycarbonylethylidenephosphorane Synonym
- 2-(Triphenylphosphoranylidene)propanoic acid ethyl ester Synonym
- [α-(Ethoxycarbonyl)ethylidene]triphenylphosphorane Synonym
- α-(ethoxycarbonyl)ethylenetriphenylphosphorane Synonym
- 1-Carboethoxyethylidenetriphenylphosphorane Synonym
- (Carbethoxyethylidene)triphenylphosphorane Synonym
- NSC 76468 Synonym
- Ethyl methyltriphenylphosphoranylideneacetate Synonym
- (1-[Ethoxycarbonyl]ethylidene)triphenylphosphoran Synonym
- ((Ethoxycarbonyl)ethylidene)triphenylphosphorane Synonym
- Ethyl 2-(triphenyl-λ5-phosphanylidene)propanoate Synonym
- 2-(Triphenyl-λ*5*-phosphanylidene)-propionic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.41 g/mol | CAS Common Chemistry |
| 362.40900000000005 g/mol | RDKit | |
| 362.409 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 |
| 3.7359 | RDKit | |
| Molar Refractivity | 112.46200000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 362.14356660600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 362.41 g/mol. Edit any field — others recompute live.
