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Ethyl 2-cyanoacetoacetate
Ethyl 2-cyano-3-oxobutanoate · FR-0406 · SBB007825 · TIMTEC-BB SBB007825 · Ethyl 2-cyanoacetoaceta · ETHYL A-CYANOACETOACETATE · ETHYL 2-CYANOACETOACETATE · ETHYL 2-ACETYLCYANOACETATE
Identifikatoren & physikalische Daten
| CAS No. | 634-55-9 |
|---|---|
| Summenformel | C7H9NO3 |
| Durchschnittliche Molmasse | 155,15 g/mol |
| Monoisotopische Masse | 155,05824315 g/mol |
| SMILES | CCOC(=O)C(C#N)C(C)=O |
| InChIKey | NWOKVFOTWMZMHL-UHFFFAOYSA-N |
| PubChem CID | 136455 |
| ChEBI | CHEBI:51924 |
| EC No. | 700-172-3 |
| DTXSID | DTXSID40979569 |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 67,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 213 |
| Siedepunkt | 105-107°C 15mm |
| Dichte | 1.120±0.06 g/cm3(Predicted) |
| Dampfdruck | 14.665Pa at 25℃ |
| Lagerbedingungen | Store at room temperature |
| pKa (Säurekonstante) | 4.58±0.46(Predicted) |
| Aggregatzustand | Liquid |
| Löslichkeit | Not miscible or difficult to mix in water. |
| InChI | 1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3 |
| InChIKey | NWOKVFOTWMZMHL-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C#N)C(C)=O |
| LogP (Verteilungskoeffizient) | 0.95 at 21.5℃ and pH3.5-3.74 |
| Oberflächenspannung | 66.9mN/m at 1g/L and 20℃ |
| CAS Datenbank | 634-55-9 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P320, P321, P330, P337+P317, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: ethyl 2-cyano-3-oxobutanoate (EC: 700-172-3) |
| Hazard Classes and Categories | Acute Tox. 4 (33.3%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| UN-Transportnummer | 3276 |
| R-Sätze (R) | 20/21/22-41 |
| Sicherheitshinweise (S) | 26-36/37/39-39 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Dam. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
It is used as a pharmaceutical intermediate. It is also used in the synthesis of fluorine-containing alkyl 2-cyano-3-oxocarboxylates and also in the syntheses of pyrazolo [1, 2-a] pyrazole and pyrazolo [5, 1-b] [1, 3] oxazine derivatives.