HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl-3-cyan-3-phenylpyruvat
AI3-15927 · cyanophenyl-pyruvicaciethylester · cyanophenylpyruvicacidethylester · ETHYL-3-CYANO-3-PHENYLPYRUVATE 97 · Pyruvic acid, cyanophenyl-, ethyl ester · 3-(1-cyano-1-cyclohexa-2,4-dienyl)-2-oxopentanoate
Identifikatoren & physikalische Daten
| CAS No. | 6362-63-6 |
|---|---|
| Summenformel | C12H11NO3 |
| Durchschnittliche Molmasse | 217,22 g/mol |
| Monoisotopische Masse | 217,07389321 g/mol |
| SMILES | CCOC(=O)C(=O)C(C#N)c1ccccc1 |
| InChIKey | YWNRATDDUSMBPR-UHFFFAOYSA-N |
| PubChem CID | 22845 |
| EC No. | 228-844-7 |
| DTXSID | DTXSID201289332 |
| Lokaler Name | Ethyl-3-cyan-3-phenylpyruvat |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 67,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 309 |
| Schmelzpunkt | 124-128 °C (lit.) |
| Aggregatzustand | solid |
| InChI | 1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3 |
| InChIKey | YWNRATDDUSMBPR-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(=O)C(C#N)c1ccccc1 |
| CAS Datenbank | 6362-63-6 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | UZ0875000 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Ethyl 3-cyano-3-phenylpyruvate was used in the preparation of 2-( 3,4-Dimethoxyphenyl) -5-phenyl-3,4-dioxoadiponitrile.