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Ethyl-4,4-difluor-3-oxobutyrat
ETHYL 4,4-DIFLUOROACETOACETATE · ETHYL 4,4-DIFLUORO-3-OXOBUTYRATE · 4,4-Difluoroacetoacetic acid ethyl ester · AKOS B016254 · AKOS MSC-0700 · Ethyl 4,4-difluoroc · ART-CHEM-BB B016254 · Difluoro aceto acetat
Identifikatoren & physikalische Daten
| CAS No. | 352-24-9 |
|---|---|
| Summenformel | C6H8F2O3 |
| Durchschnittliche Molmasse | 166,12 g/mol |
| Monoisotopische Masse | 166,04415044 g/mol |
| SMILES | CCOC(=O)CC(=O)C(F)F |
| InChIKey | CBDPWKVOPADMJC-UHFFFAOYSA-N |
| PubChem CID | 67697 |
| EC No. | 206-519-0 |
| DTXSID | DTXSID2059851 |
| Lokaler Name | Ethyl-4,4-difluor-3-oxobutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 156 |
| SpringerMaterials Properties | 19F nuclear magnetic resonance spectrum |
| Schmelzpunkt | -46°C(lit.) |
| Siedepunkt | 162 °C |
| Dichte | 1,61 g/cm3 |
| Brechungsindex | 1.407 |
| Flammpunkt | 68℃ |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 8.61±0.46(Predicted) |
| Farbe | Colorless to Almost colorless |
| InChI | InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3 |
| InChIKey | CBDPWKVOPADMJC-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)CC(=O)C(F)F |
| CAS Datenbank | 352-24-9(CAS DataBase Reference) |
| EPA chemische Informationen | Ethyl 4,4-difluoroacetoacetate (352-24-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (16.3%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (16.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1993 |
| Zollcode | 2918300090 |
| R-Sätze (R) | 10-36/37/38-36/38 |
| Gefahrensymbole | F,Xi |
| hazard_note | Flammable |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | 3 |
Anwendungen & Verwendung
Verwenden
Ethyl 4,4-difluoro-3-oxobutanoate is an intermediate used for the synthesis of pharmaceuticals such as potassium channel activators and β-alanine derived GABA-T antagonists.