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HomeProduct name listEthyl trifluoropyruvate

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
Ethyl trifluoropyruvate Structural

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  n20/D 1.341(lit.)
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)
ghs
Flame
Flammables
GHS02
ghs
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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product: 13081-18-0 Ethyl 3,3,3-trifluoropyruvate, 97% 99%
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product: Ethyl trifluoropyruvate 98%
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