Ethyl trifluoropyruvate
- CAS NO.:13081-18-0
- Empirical Formula: C5H5F3O3
- Molecular Weight: 170.09
- MDL number: MFCD00114935
- EINECS: 603-440-7
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-08-19 17:35:41
What is Ethyl trifluoropyruvate?
Chemical properties
Clear pale yellow liquid
The Uses of Ethyl trifluoropyruvate
Ethyl Trifluoropyruvate is used as a reagent in the preparation of potential biologically active compounds such as in the highly enantioselective organocatalytic hydroxyalkylation of indoles .
The Uses of Ethyl trifluoropyruvate
Ethyl trifluoropyruvate acts as a building block in synthetic chemistry for the synthesis of fluorine containing compounds. It is also used as a reagent for the preparation of potential biologically active compounds like highly enantioselective organocatalytic hydroxyalkylation of indoles.
The Uses of Ethyl trifluoropyruvate
Ethyl 3,3,3-trifluoropyruvate may be used in the preparation of N-heteroaryl(trifluoromethyl)hydroxyalkanoic acid esters.
General Description
Ethyl 3,3,3-trifluoropyruvate is a trifluoromethylated compound. Enantioselective Friedel–Crafts alkylation of simple phenols and indoles with ethyl 3,3,3-trifluoropyruvate under different reaction conditions have been reported.
Synthesis
To 58 mL (1.0 mL/mmol) of acetonitrile, 10 g (58 mmol, 1.0 eq) of ethyl 3,3,3-trifluorolactate was added and dissolved therein.Furthermore, 11 g (67 mmol, 1.2 eq) of NaClO.5H2O was added, followed by stirring at 20° C. for 30 minutes.As the reaction-terminated liquid was analyzed by 19F-NMR, conversion was 100%, and selectivity was 98%.To the reaction-terminated liquid, 0.38 g (1.5 mmol, 0.026 eq) of sodium thiosulfate pentahydrate was added, followed by stirring, thereby quenching the remaining oxidation agent.Furthermore, 0.33 g (3.9 mmol, 0.067 eq) of sodium hydrogencarbonate and 10 g (70 mmol, 1.2 eq) of sodium sulfate were added, followed by stirring and then removing solid matter by filtration.As the filtrate was quantified with internal standard method (internal standard substance: α,α,α-trifluorotoluene) by 19F-NMR, Ethyl trifluoropyruvate was contained by 56 mmol (quantitative yield: 97%).By a simple distillation (up to 48° C./0.5 kPa) of the filtrate, 7.6 g of Ethyl trifluoropyruvate was obtained. 19F-NMR purity was 99% (40 mmol), and the total yield was 69%.
Properties of Ethyl trifluoropyruvate
Boiling point: | 42 °C(lit.) |
Density | 1.283 g/mL at 25 °C (lit.) |
vapor pressure | 12.49hPa at 25℃ |
refractive index | n |
Flash point: | 88 °F |
storage temp. | Inert atmosphere,2-8°C |
solubility | Miscible with dichloromethane. |
form | Liquid |
color | Clear colorless to pale yellow |
BRN | 2087388 |
Stability: | Moisture Sensitive |
CAS DataBase Reference | 13081-18-0(CAS DataBase Reference) |
Safety information for Ethyl trifluoropyruvate
Signal word | Warning |
Pictogram(s) |
Flame Flammables GHS02 Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H226:Flammable liquids 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 |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233:Keep container tightly closed. P240:Ground/bond container and receiving equipment. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. 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 trifluoropyruvate
InChIKey | KJHQVUNUOIEYSV-UHFFFAOYSA-N |
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