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Ethyl-2-(triphenylphosphoranyliden)propionat
(CARBETHOXYETHYLIDENE)TRIPHENYLPHOSPHORANE · CEETPP · 1-CARBOETHOXYETHYLIDENE TRIPHENYLPHOSPHORANE · CEY · AURORA KA-4803 · idene)triphenyL · (CarbethoxyethyL · LABOTEST-BB LT00454031
Identifikatoren & physikalische Daten
| CAS No. | 5717-37-3 |
|---|---|
| Summenformel | C23H23O2P |
| Durchschnittliche Molmasse | 362,4 g/mol |
| Monoisotopische Masse | 362,14356661 g/mol |
| SMILES | CCOC(=O)C(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChIKey | KZENFXVDPUMQOE-UHFFFAOYSA-N |
| PubChem CID | 79792 |
| EC No. | 227-215-4 |
| DTXSID | DTXSID20205818 |
| Lokaler Name | Ethyl-2-(triphenylphosphoranyliden)propionat |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 26 |
| Formalladung | 0 |
| Komplexität | 454 |
| Schmelzpunkt | 158-162 °C (lit.) |
| Siedepunkt | 497.2±28.0 °C(Predicted) |
| Dichte | 1.14±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Soluble in water. |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow |
| BRN | 757112 |
| 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 |
| InChIKey | KZENFXVDPUMQOE-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)C(=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C |
| CAS Datenbank | 5717-37-3(CAS DataBase Reference) |
| NIST chemische Informationen | Propanoic acid, 2-(triphenylphosphoranylidene)-, ethyl ester(5717-37-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.WarningH302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (28.6%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2811 |
| Zollcode | 29319090 |
| R-Sätze (R) | 36/37/38-25 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 45-37/39-26 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | Ⅲ |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
(1-Ethoxycarbonylethylidene)triphenylphosphorane is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals. Its also a Horner-Wadsworth-Emmons reagent. It can be used for olefination. It can also be utilized for the synthesis of more complex compounds, such as (29S,37S)-isomer of malevamide E, a potent ion-channel inhibitor.