94022-99-8 | 3-[o-(alpha,alpha,alpha-trifluorotolyl)]propionic acid

CAS:94022-99-8 | 3-[o-(alpha,alpha,alpha-trifluorotolyl)]propionic acid,Description

Synthesis Analysis

The synthesis of compounds related to 3-[2-(Trifluoromethyl)phenyl]propanoic acid often involves the Grignard reaction and oxidation processes. For example, 1-[3-(Trifluoromethyl)phenyl]-2-propanone was synthesized from 1-bromo-3-(trifluoromethyl)benzene, showing an overall yield of 82.5% under specific conditions involving Na2Cr2O7, H2SO4, and CuBr as a catalyst at 5℃ (Qiao Lin-lin, 2009). Another method developed for the synthesis of 1-[3-(trifluoromethyl) phenyl]-2-propanone from m-trifluoromethylaniline utilized diazotization and an improved Meerwein arylation reaction, achieving a total yield of up to 90% (Li Li, 2007).

Molecular Structure Analysis

Conformational studies of partially fluorinated carboxylic acids, closely related to 3-[2-(Trifluoromethyl)phenyl]propanoic acid, reveal rich conformational landscapes. High-resolution spectroscopic studies have confirmed the presence of dominant conformers in such compounds, emphasizing the impact of fluorination on molecular structure and behavior (Wei‐chuwan Lin et al., 2016).

Chemical Reactions and Properties

Chemical reactions involving 3-[2-(Trifluoromethyl)phenyl]propanoic acid derivatives demonstrate versatility. For instance, 3-(Trichlorogermyl)propanoic acid reacts with phenylmagnesium bromide to yield various products, highlighting the reactivity of the β-carboxylic functional group under different conditions (Z. Qiang et al., 2010).

Physical Properties Analysis

The physical properties of compounds like 3-[2-(Trifluoromethyl)phenyl]propanoic acid are crucial for their application in material science and chemistry. For instance, the study on conformational analysis of 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid provides insights into the effect of fluorination on the physical properties of carboxylic acids, including their conformational preferences and rotational spectra (Javix Thomas et al., 2016).

Chemical Properties Analysis

The chemical properties of 3-[2-(Trifluoromethyl)phenyl]propanoic acid derivatives, such as their reactivity in various chemical reactions, are of significant interest. The synthesis and reactivity studies of related compounds, such as 3-(trichlorogermyl)propanoic acid and its reactions with phenylmagnesium bromide, shed light on the unique properties of the β-carboxylic functional group in these compounds (Z. Qiang et al., 2010).

Scientific Research Applications

1. Agrochemical and Pharmaceutical Industries

• Application : The compound is used as a key structural motif in active agrochemical and pharmaceutical ingredients.
• Methods of Application : The compound is synthesized and applied in various forms in the agrochemical and pharmaceutical industries. The exact methods of application or experimental procedures are not specified in the source.
• Results or Outcomes : The compound has been used in the protection of crops from pests. More than 20 new trifluoromethylpyridine-containing agrochemicals have acquired ISO common names. Several derivatives are also used in the pharmaceutical and veterinary industries; five pharmaceutical and two veterinary products containing the trifluoromethylpyridine moiety have been granted market approval.

2. Polymer Production

• Application : The compound is used in polymer production and serves as a cocatalyst in trifluoroacetic acid.
• Methods of Application : The compound is used as a substrate in the synthesis of diverse compounds. The exact methods of application or experimental procedures are not specified in the source.
• Results or Outcomes : The compound has been found to be efficient in polymer production.

3. Enzyme-Catalyzed Reactions

• Application : The compound is used for studying enzyme-catalyzed reactions.
• Methods of Application : The compound is used as a substrate in the synthesis of diverse compounds. The exact methods of application or experimental procedures are not specified in the source.
• Results or Outcomes : The compound has been found to be efficient in studying enzyme-catalyzed reactions.

4. Molecular Simulation Visualizations

• Application : The compound is used in programs such as Amber, GROMACS, Avogadro, Pymol, Chimera, Blender, and VMD, etc to produce impressive simulation visualizations.
• Methods of Application : The compound is used as a model in these programs to simulate its behavior. The exact methods of application or experimental procedures are not specified in the source.
• Results or Outcomes : The compound has been found to be useful in producing accurate and visually appealing simulation visualizations.

5. Cocatalyst in Trifluoroacetic Acid

• Application : The compound serves as a cocatalyst in trifluoroacetic acid.
• Methods of Application : The compound is used as a cocatalyst in the production of trifluoroacetic acid. The exact methods of application or experimental procedures are not specified in the source.
• Results or Outcomes : The compound has been found to be efficient in the production of trifluoroacetic acid.

6. Simulation Visualizations

• Application : The compound is used in programs such as Amber, GROMACS, Avogadro, Pymol, Chimera, Blender, and VMD, etc to produce impressive simulation visualizations.
• Methods of Application : The compound is used as a model in these programs to simulate its behavior. The exact methods of application or experimental procedures are not specified in the source.
• Results or Outcomes : The compound has been found to be useful in producing accurate and visually appealing simulation visualizations.

Safety And Hazards

“3-[2-(Trifluoromethyl)phenyl]propanoic acid” is classified as Acute Tox. 4 Oral, Eye Irrit. 2, Skin Irrit. 2, and STOT SE 3. It may cause skin irritation, serious eye irritation, and may cause respiratory irritation. Precautionary measures include avoiding breathing dust, washing skin thoroughly after handling, using only outdoors or in a well-ventilated area, and wearing protective gloves/protective clothing/eye protection/face protection.

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