Ethyl 4-nitrobenzoylacetate
Synonym(s):(p-Nitrobenzoyl)acetic acid ethyl ester;Ethyl 3-oxo-3-(4-nitrophenyl)propanoate;NSC 62134
- CAS NO.：838-57-3
- Empirical Formula: C11H11NO5
- Molecular Weight: 237.21
- MDL number: MFCD00007357
- EINECS: 212-656-7
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-12-18 14:15:32
What is Ethyl 4-nitrobenzoylacetate?
Chemical properties
yellow fine crystalline powder
The Uses of Ethyl 4-nitrobenzoylacetate
It is employed as a reactant involved in synthesis of β-1,3-dicarbonyl aldehydes via oxidation, knoevenagel condensation using a lysine catalyst, and cycloisomerization for the synthesis of trisubstituted furans. It is also a reactant for the fluorination by HF and iodosylbenzene, intramolecular Michael addition reactions and synthesis of diols. Also applied in the synthesis of diols via reduction of aromatic and aliphatic ketos esters6 and cross-coupling reactions for stereo selective synthesis of unsymmetrical 1,4-enediones.
The Uses of Ethyl 4-nitrobenzoylacetate
Reactant involved in:
- Synthesis of β-1,3-dicarbonyl aldehydes via oxidation
- Knoevenagel condensation using a lysine catalyst
- Cycloisomerization fo rthe synthesis of trisubstituted furans
- Fluorination by HF and iodosylbenzene
- Intramolecular Michael addition reactions for synthesis of benzylbutyrolactones
- Synthesis of diols via reduction of aromatic and aliphatic ketos esters
- Cross-coupling reactions for stereoselective synthesis of unsymmetrical 1,4-enediones
What are the applications of Application
Ethyl 4-nitrobenzoylacetate is a useful reactant
Properties of Ethyl 4-nitrobenzoylacetate
| Melting point: | 67-71 °C |
| Boiling point: | 379.74°C (rough estimate) |
| Density | 1.3350 (rough estimate) |
| refractive index | 1.5300 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| pka | 8.70±0.25(Predicted) |
| form | powder to crystal |
| color | 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 |
| CAS DataBase Reference | 838-57-3(CAS DataBase Reference) |
| EPA Substance Registry System | Benzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl ester (838-57-3) |
Safety information for Ethyl 4-nitrobenzoylacetate
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for Ethyl 4-nitrobenzoylacetate
| InChIKey | NGRXSVFCLHVGKU-UHFFFAOYSA-N |
| SMILES | C1(C=CC([N+]([O-])=O)=CC=1)C(=O)CC(=O)OCC |
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