400-36-2 Usage
Description
4,4,4-TRIFLUORO-3-OXO-BUTYRIC ACID is a synthetic chemical compound that features a unique structure with three fluorine atoms and a ketone functional group. It is also known by its systematic name, butanoic acid, 4,4,4-trifluoro-3-oxo-. 4,4,4-TRIFLUORO-3-OXO-BUTYRIC ACID is part of the trifluorobutyric acids and derivatives class, which is known for its diverse industrial and manufacturing applications. Its molecular formula is C4H3F3O3, and due to its chemical composition, it exhibits distinct physical and chemical properties. As with any chemical substance, it is essential to exercise caution when handling or using 4,4,4-TRIFLUORO-3-OXO-BUTYRIC ACID to mitigate potential health risks.
Uses
Used in Chemical Synthesis:
4,4,4-TRIFLUORO-3-OXO-BUTYRIC ACID is used as a key intermediate in the synthesis of various complex organic molecules. Its unique structure, which includes the trifluoromethyl group, is often incorporated into pharmaceuticals, agrochemicals, and specialty chemicals to enhance their properties or reactivity.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 4,4,4-TRIFLUORO-3-OXO-BUTYRIC ACID is used as a building block for the development of new drugs. Its presence in the molecular structure can impart specific biological activities or improve the pharmacokinetic properties of the final drug product, such as solubility, stability, or bioavailability.
Used in Material Science:
4,4,4-TRIFLUORO-3-OXO-BUTYRIC ACID is used as a component in the formulation of advanced materials, such as polymers and coatings, that require specific chemical or physical properties. The introduction of the trifluoromethyl group can enhance the thermal stability, chemical resistance, or other desirable characteristics of these materials.
Used in Analytical Chemistry:
4,4,4-TRIFLUORO-3-OXO-BUTYRIC ACID is employed as a reagent or derivatization agent in analytical chemistry for the detection and quantification of various compounds. Its unique chemical properties can facilitate the identification and separation of target analytes in complex samples.
Used in Industrial Processes:
4,4,4-TRIFLUORO-3-OXO-BUTYRIC ACID is utilized in various industrial processes, such as the production of specialty chemicals, agrochemicals, and intermediates for the synthesis of other compounds. Its versatility and reactivity make it a valuable asset in the chemical manufacturing sector.
Check Digit Verification of cas no
The CAS Registry Mumber 400-36-2 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 4,0 and 0 respectively; the second part has 2 digits, 3 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 400-36:
(5*4)+(4*0)+(3*0)+(2*3)+(1*6)=32
32 % 10 = 2
So 400-36-2 is a valid CAS Registry Number.
InChI:InChI=1/C4H3F3O3/c5-4(6,7)2(8)1-3(9)10/h1H2,(H,9,10)
400-36-2Relevant articles and documents
Preparative synthesis of 2,2-dimethyl-5-(trifluoroacetyl)-1,3-dioxane-4,6-dione (2-trifluoroacetyl Meldrum's acid) and 2,2-dimethyl-6-(trifluoromethyl)-4H-1,3-dioxin-4-one and their synthetic usefulness as (trifluoroacetyl)ketene precursors
Sevenard, Dmitri V.,Didenko, Andrey V.,Lorenz, Denis,Vorobiev, Michael,Stelten, Johannes,Dülcks, Thomas,Sosnovskikh, Vyacheslav Ya.
, p. 1495 - 1502 (2017/02/18)
A simple and reliable method for the preparation of 2,2-dimethyl-5-(trifluoroacetyl)-1,3-dioxane-4,6-dione and 2,2-dimethyl-6-(trifluoromethyl)-4H-1,3-dioxin-4-one on a multigram scale was developed. These (trifluoroacetyl)ketene precursors were used in the hetero-Diels-Alder reaction with dialkylcyanamides and 1-ethoxyprop-1-yne, as well as in some reactions with nucleophiles.
METHOD FOR PREPARATION OF 4-ALKOXY-1,1,1-TRIFLUOROBUT-3-EN-2-ONES FROM TRIFLUOROACETYLACETIC ACID
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Page/Page column 15, (2015/02/02)
The invention discloses a method for the preparation of 4-alkoxy and 4-aryloxy-1,1,1-trifluorobut-3-en-2-ones from trifluoroacetylacetic acid and orthoesters. Such compound can be used for the preparation of pharmaceutical, chemical or agro-chemical products.
The 4,4,4-trifluoroacetoacetic acid keto-enol system in aqueous solution. Generation of the enol by hydration of trifluoroacetylketene
Chiang,Kresge,Meng,Morita,Yamamoto
, p. 8345 - 8351 (2007/10/03)
Trifluoroacetylketene was generated in aqueous solution by flash photolysis of 2,2-dimethyl-6-trifluoromethyl-4H-1,3-dioxin-4-one and its spiro analogue, 4-trifluoromethyl-1,5-dioxaspiro[5.5]undec-3-en-2-one, and rates of hydration of the ketene to 4,4,4-trifluoroacetoacetic acid enol as well as subsequent ketonization of the enol were measured in this solvent across the acidity range [H+] = 10-1-10-12 M. Analysis of the rate profile produced by these data provides the acidity constants pQa,E = 1.85 for the carboxylic acid group of the enol and pQEa = 9.95 for its enolic hydroxyl group, which make these groups 2 and 3 orders of magnitude more acidic, respectively, than the corresponding groups in the parent unfluorinated acetoacetic acid enol. Rates of enolization of the keto group of 4,4,4-trifluoroacetoacetic acid were also measured, by bromine scavenging, and these, together with a value of the equilibrium constant for hydration of the keto group to its gem-diol derivative based upon a free energy relationship, Kh = 2900, provide an estimate of the keto-enol equilibrium constant for this system: pKE = 0.28. This is greater, by 2 orders of magnitude, than the keto-enol equilibrium constant for the unfluorinated acetoacetic acid.
