2365-82-4

Basic information

• Product Name: METHYL 4,4,4-TRIFLUOROBUTYRATE
• Synonyms: METHYL 4,4,4-TRIFLUOROBUTYRATE;Methyl 4,4,4-trifluorobutyrate 97%;Methyl4,4,4-trifluorobutyrate97%;Butanoic acid, 4,4,4-trifluoro-, Methyl ester;Methyl 4,4,4-trifluorobutanoate
• CAS NO: 2365-82-4
• Molecular Formula: C5H7F3O2
• Molecular Weight: 156.1
• EINECS: 219-122-2
• Mol File: 2365-82-4.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 113°C
• Flash Point: -16℃
• Appearance: /
• Density: 1.192
• Vapor Pressure: 126mmHg at 25°C
• Refractive Index: 1.345
• CAS DataBase Reference: METHYL 4,4,4-TRIFLUOROBUTYRATE(CAS DataBase Reference)
• NIST Chemistry Reference: METHYL 4,4,4-TRIFLUOROBUTYRATE(2365-82-4)
• EPA Substance Registry System: METHYL 4,4,4-TRIFLUOROBUTYRATE(2365-82-4)

Safety Data

• Hazard Codes: F,Xi
• Statements: 10
• Safety Statements: 16
• RIDADR: 3272
• HazardClass: IRRITANT, FLAMMABLE
• Hazardous Substances Data: 2365-82-4(Hazardous Substances Data)

Usage

General Description

Methyl 4,4,4-trifluorobutyrate is a chemical compound with the molecular formula of C5H9F3O2. This chemical falls under the category of esters and is primarily used in various chemical synthesis applications. It is known for its properties such as higher boiling point due to the presence of fluorine atoms and its stability under typical storage conditions. It is generally in the form of a colorless liquid and possesses a sharp, sweet odor. Like many other chemical substances, handling it requires proper safety measures due to its potential hazards, including irritability towards skin, eyes, and respiratory system.

InChI:InChI=1/C5H7F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H2,1H3

Upstream product

• 554-12-1 propanoic acid methyl ester 
• 1680206-12-5 Grushin’s reagent 
• 616-38-6 carbonic acid dimethyl ester 
• 67-56-1 methanol 
• 677-21-4 1,1,1-trifluoropropylene 
• 201230-82-2 carbon monoxide 
• 292638-85-8 acrylic acid methyl ester 
• 76-05-1 trifluoroacetic acid 

Relevant articles and documents

Direct C(sp3)?H Trifluoromethylation of Unactivated Alkanes Enabled by Multifunctional Trifluoromethyl Copper Complexes

A mild and operationally simple C(sp3)?H trifluoromethylation method was developed for unactivated alkanes by utilizing a bench-stable CuIII complex, bpyCu(CF3)3, as the initiator of the visible-light photoinduced reaction, the source of a trifluoromethyl radical as a hydrogen atom transfer reagent, and the source of a trifluoromethyl anion for functionalization. The reaction was initiated by the generation of reactive electrophilic carbon-centered CF3 radical through photoinduced homolytic cleavage of bpyCu(CF3)3, followed by hydrogen abstraction from an unactivated C(sp3)?H bond. Comprehensive mechanistic investigations based on a combination of experimental and computational methods suggested that C?CF3 bond formation was enabled by radical–polar crossover and ionic coupling between the resulting carbocation intermediate and the anionic CF3 source. The methylene-selective reaction can be applied to the direct, late-stage trifluoromethylation of natural products and bioactive molecules.