HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl-4-nitrobenzoylacetat
ETHYL 3-(4-NITROPHENYL)-3-OXOPROPANOATE · NSC 62134 · AKOS BC-0951 · Avacopan Impurity 5 · LABOTEST-BB LT00847933 · ETHYL 4-NITROBENZOYLACE · ETHYL 4-NITROBENZOYLACETAT · ETHYL P-NITROBENZOYLACETATE
Identifikatoren & physikalische Daten
| CAS No. | 838-57-3 |
|---|---|
| Summenformel | C11H11NO5 |
| Durchschnittliche Molmasse | 237,21 g/mol |
| Monoisotopische Masse | 237,06372245 g/mol |
| SMILES | CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1 |
| InChIKey | NGRXSVFCLHVGKU-UHFFFAOYSA-N |
| PubChem CID | 13281 |
| ChEMBL | CHEMBL5280614 |
| EC No. | 212-656-7 |
| DTXSID | DTXSID9061201 |
| Lokaler Name | Ethyl-4-nitrobenzoylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 89,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 301 |
| Schmelzpunkt | 67-71 °C |
| Siedepunkt | 379.74°C (rough estimate) |
| Dichte | 1.3350 (rough estimate) |
| Brechungsindex | 1.5300 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 8.70±0.25(Predicted) |
| Farbe | White to Light yellow to Light orange |
| BRN | 1124763 |
| InChI | InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3 |
| InChIKey | NGRXSVFCLHVGKU-UHFFFAOYSA-N |
| SMILES | C1(C=CC([N+]([O-])=O)=CC=1)C(=O)CC(=O)OCC |
| CAS Datenbank | 838-57-3(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl ester (838-57-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29183000 |
| RTECS-Nr. | AJ1073500 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36/37-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Ethyl 4-nitrobenzoylacetate is an important chemical reagent, serving as an organic synthesis raw material or pharmaceutical intermediate compound. For instance, ethyl 4-nitrobenzoylacetate can react with 4-azidoquinoline to prepare 1-[quinolyl(4)]-1,2,3-triazoles possessing anti-inflammatory and analgesic properties. It can also be used in asymmetric condensation reactions to synthesise pyridine-thione compounds exhibiting antioxidant and hepatoprotective activities.