3854-50-0

Basic information

• Product Name: ETHYL 2-ETHYL-4,4,4-TRIFLUORO-3-OXOBUTYRATE
• Synonyms: 2-ETHYL-4,4,4-TRIFLUORO-3-OXOBUTYRIC ACID ETHYL ESTER;ETHYL 2-ETHYL-4,4,4-TRIFLUORO-3-OXOBUTYRATE;Ethyl 2-ethyl-4,4,4-trifluoro-3-oxo-butanoate
• CAS NO: 3854-50-0
• Molecular Formula: C₈H₁₁F₃O₃
• Molecular Weight: 212.17
• Mol File: 3854-50-0.mol
• Article Data: 7

Chemical Properties

• Boiling Point: 95 °C
• Flash Point: 63°C
• Appearance: /
• Density: 1.192g/cm³
• Vapor Pressure: 0.794mmHg at 25°C
• Refractive Index: 1.381
• PKA: 9.06±0.35(Predicted)
• CAS DataBase Reference: ETHYL 2-ETHYL-4,4,4-TRIFLUORO-3-OXOBUTYRATE(CAS DataBase Reference)
• NIST Chemistry Reference: ETHYL 2-ETHYL-4,4,4-TRIFLUORO-3-OXOBUTYRATE(3854-50-0)
• EPA Substance Registry System: ETHYL 2-ETHYL-4,4,4-TRIFLUORO-3-OXOBUTYRATE(3854-50-0)

Safety Data

• Hazardous Substances Data: 3854-50-0(Hazardous Substances Data)

Usage

Description

ETHYL 2-ETHYL-4,4,4-TRIFLUORO-3-OXOBUTYRATE is an organic compound that serves as a key intermediate in the synthesis of various pharmaceutical compounds. It is characterized by its unique chemical structure, which includes a trifluoromethyl group and an ethyl ester group, making it a versatile building block in the development of new drugs and other organic molecules.

Uses

Used in Pharmaceutical Synthesis:
ETHYL 2-ETHYL-4,4,4-TRIFLUORO-3-OXOBUTYRATE is used as a key intermediate in the synthesis of 2-?(4-?methylsulfonylphenyl) and 2-?(4-?sulfamoylphenyl)?pyrimidines, which are compounds that inhibit cyclooxygenase-?2 (COX-?2). This inhibition is important for the development of anti-inflammatory and pain-relieving medications, as COX-2 is an enzyme involved in the production of prostaglandins, which contribute to inflammation and pain.
Used in Organic Chemistry:
ETHYL 2-ETHYL-4,4,4-TRIFLUORO-3-OXOBUTYRATE is also used in other organic reactions as a reactant. Its unique chemical structure allows it to participate in a variety of reactions, making it a valuable tool for chemists working on the development of new organic compounds and materials. The trifluoromethyl group and the ethyl ester group can be further modified or used as starting points for the synthesis of more complex molecules, expanding the potential applications of this compound in various industries.

InChI:InChI=1/C8H11F3O3/c1-3-5(7(13)14-4-2)6(12)8(9,10)11/h5H,3-4H2,1-2H3

Upstream product

• 141-75-3 butyryl chloride 
• 407-25-0 trifluoroacetic anhydride 
• 407-38-5 2,2,2-trifluoroethyl trifluoroacetate 
• 105-54-4 butanoic acid ethyl ester 
• 354-32-5 trifluoracetyl chloride 
• 60-29-7 diethyl ether 
• 383-63-1 ethyl trifluoroacetate, 

Downstream Products

• 158713-69-0 5-ethyl-2-phenyl-3-(prop-2-ynyl)-6-(trifluoromethyl)-4(3H)-pyrimidinone 
• 346709-64-6 5-ethyl-2-phenyl-6-(trifluoromethyl)-4(3H)-pyrimidinone 
• 383-56-2 1,1,1-trifluoro-pentan-2-one 

Relevant articles and documents

SUBSTITUTED THIOPHENYL URACILS, SALTS THEREOF AND THE USE THEREOF AS HERBICIDAL AGENTS

The invention relates to substituted thiophenyl uracils of general formula (I) or salts (I) thereof, wherein the groups in general formula (I) are as defined in the description, and to the use thereof as herbicides, in particular for controlling weeds and

Preparation of fluorine-containing methyl or aryl alkyl ketone method

The invention discloses a method for preparing fluorine-containing methyl or alkylaryl ketones, belonging to an organic synthesis field. The method comprises two steps of: ester condensation: ester condensation reaction of an R1COOR2 compound represented by a formula A with a R2COOR2 compound represented by a formula B, is performed to form an R1COCH(R3)COOR2 intermediate represented by a formula C; and ester interchange: R1COCH(R3)COOR2 represented by the formula C is carried out ester interchange reaction with R2COOH under 100-110 DEG C and with catalysis of dilute H2SO4 or a cationic resin, and then decarboxylating to obtain R1COR2 fluorine-containing methyl or alkylaryl ketones represented by a formula D. The R1 group may be CF3-, CF2-, CF- or Ar-; the R2 group may be CH3-, Et- and n-Pr; and the R3 group may be CH3-, Et- and H-. Ester interchange in the invention avoids formation of HOR2 which has a nearly same boiling point with the compound represented by the formula D and is azeotropic with the compound represented by the formula D, enables the compound represented by the formula D to be purified without series rectification operation, and is suitable for large scale production. Simultaneously, ester interchange in the invention greatly raises cost. An ion exchange resin completes ester interchange in a waterless condition, which avoids a de-watering step, and simplifies technologies.

4-Dimethylamino-1-trifluoroacetylpyridinium trifluoroacetate: An efficient reagent for the preparation of trifluoromethyl 1,3-dicarbonyl compounds

Enamines 2 and O-trimethylsilyl ketene acetals 4 are trifluoroacetylated on reaction with the title reagent to yield trifluoroacetyl enamines 3 and trifluoromethylsilylenol ethers 5, respectively. Trifluoromethyl 1,3-diketones 6 and trifluoromethyl β-keto esters 7 are obtained by hydrolysis of compounds 3 and 5.