1099597-93-9 | 3-Chloro-2-fluorobenzotrifluoride

CAS:1099597-93-9 | 3-Chloro-2-fluorobenzotrifluoride,Description

3-Chloro-2-fluorobenzotrifluoride is a chemical compound with the molecular formula C7H3ClF4 and a molecular weight of 198.55. It is used in proteomics research.

Synthesis Analysis

The synthesis of similar compounds involves nitration of m-fluorobenzotrifluoride using a system of nitric acid/sulfuric acid to obtain 5-fluoro-2-nitrobenzotrifluoride. The process safety is evaluated based on the temperature rise with the use of Reaction Calorimeter and Differential Scanning Calorimetry.

Molecular Structure Analysis

The molecular structure of 3-Chloro-2-fluorobenzotrifluoride consists of a benzene ring with chlorine and fluorine substitutions. The exact structure can be represented by the molecular formula C7H3ClF4.

Physical And Chemical Properties Analysis

3-Chloro-2-fluorobenzotrifluoride is a liquid with a density of 1.3±0.1 g/cm3. It has a boiling point of 135.9±35.0 °C at 760 mmHg. The melting point is -55.4 °C.

Scientific Research Applications

Application in Pharmaceutical Research

• Specific Scientific Field: Pharmaceutical Research
• Summary of the Application: 3-Chloro-2-fluorobenzotrifluoride is used in the synthesis of 5-fluoro-2-nitrobenzotrifluoride, which is an important intermediate for the synthesis of vasokinetic kinin antagonist. This antagonist is used to treat acute pain, neuropathic pain, and inflammatory pain symptoms.
• Methods of Application or Experimental Procedures: A synthesis process of 5-fluoro-2-nitrobenzotrifluoride was achieved in a continuous-flow millireactor system through the nitration of 3-fluorobenzotrifluoride using mixed acid as a nitrating agent. The process safety was evaluated based on the temperature rise with the use of Reaction Calorimeter and Differential Scanning Calorimetry. The effects of the composition of the mixed acid, the molar ratio of nitric acid to the substrate, the residence time, and the temperature on the reaction performance in the millireactor were studied.
• Summary of Results or Outcomes: Compared with the traditional batch reactor, the flow reactor could achieve better control over impurity and higher process efficiency because of its enhanced mass and heat transfer rates under the optimized conditions. This continuous-flow synthesis strategy would be beneficial for the commercial manufacturing of fine chemicals and pharmaceutical intermediates with the involvement of nitration.

Application in Organic Synthesis

• Specific Scientific Field: Organic Synthesis
• Summary of the Application: Benzotrifluoride and its derivatives, including 3-Chloro-2-fluorobenzotrifluoride, are used as solvents in organic synthesis. They are especially useful for radical reactions, where they may replace benzene as the current solvent of choice for many common transformations.
• Methods of Application or Experimental Procedures: The use of benzotrifluoride and its derivatives as solvents in organic synthesis involves their ability to dissolve both standard organic molecules and highly fluorinated molecules. This makes them crucial components of fluorous synthesis.
• Summary of Results or Outcomes: The use of benzotrifluoride and its derivatives as solvents in organic synthesis has shown to be more environmentally friendly than many other organic solvents and is available in large quantities. It is relatively inert and is suitable for use as a solvent for a wide range of chemistry including ionic, transition-metal catalyzed and thermal reactions.

Application in Proteomics Research

• Specific Scientific Field: Proteomics Research
• Summary of the Application: 3-Chloro-2-fluorobenzotrifluoride is used in proteomics research. Proteomics is a large-scale study of proteins, particularly their structures and functions.
• Methods of Application or Experimental Procedures: The specific methods of application in proteomics research can vary widely depending on the specific research objectives.
• Summary of Results or Outcomes: The outcomes of proteomics research using 3-Chloro-2-fluorobenzotrifluoride can also vary widely, but this compound is generally used in exploring potential treatments for diseases and discovering markers for disease diagnosis.

Safety And Hazards

3-Chloro-2-fluorobenzotrifluoride is classified as a respiratory tract irritant and is harmful if swallowed. It can cause skin irritation and serious eye irritation. Personal protective equipment such as dust masks, eyeshields, and gloves are recommended when handling this compound.

Relevant Papers A paper titled “Synthesis of 5-fluoro-2-nitrobenzotrifluoride in a continuous-flow millireactor with a safe and efficient protocol” discusses a synthesis process of 5-fluoro-2-nitrobenzotrifluoride in a continuous-flow millireactor system through the nitration of 3-fluorobenzotrifluoride. The process safety was evaluated based on the temperature rise with the use of Reaction Calorimeter and Differential Scanning Calorimetry.

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