453565-90-7 | 3-Bromo-5-(trifluoromethoxy)Benzoicacid

CAS:453565-90-7 | 3-Bromo-5-(trifluoromethoxy)Benzoicacid,Description

Synthesis Analysis

The synthesis of related brominated and trifluoromethylated aromatic compounds is described in the papers. For instance, the synthesis of 3-bromo-4-hydroxy-5-methoxy-benzoic acid methyl ester is achieved through bromination, oxidation, and esterification processes starting from vanillin. Similarly, 1-bromo-3,5-bis(trifluoromethyl)benzene is prepared by treating 1,3-bis(fluoromethyl)benzene with a brominating agent in acidic media. These methods suggest potential pathways for synthesizing 3-Bromo-5-(trifluoromethoxy)benzoic acid, which may involve the selective bromination and introduction of the trifluoromethoxy group into the appropriate positions on the benzene ring, followed by the formation of the carboxylic acid group.

Molecular Structure Analysis

The molecular structure of related compounds is characterized using various spectroscopic techniques. For example, the structure of tris(5-bromo-2-methoxyphenyl)bismuth bis(bromodifluoroacetate) is determined by IR spectroscopy and X-ray diffraction analysis, revealing a distorted trigonal-bipyramidal coordination around the bismuth atom. Although the structure of 3-Bromo-5-(trifluoromethoxy)benzoic acid is not directly analyzed, similar analytical techniques could be employed to elucidate its molecular geometry and electronic structure.

Chemical Reactions Analysis

The reactivity of brominated and trifluoromethylated aromatic compounds is explored in the papers. For instance, the generation of phenyllithium intermediates from bromo-trifluoromethoxybenzenes and their subsequent reactions are discussed, indicating the potential for these compounds to participate in further organometallic synthesis. This suggests that 3-Bromo-5-(trifluoromethoxy)benzoic acid could also undergo similar reactions, serving as a versatile intermediate for the synthesis of more complex molecules.

Physical and Chemical Properties Analysis

The physical and chemical properties of related compounds are investigated using computational methods. The study of 4-bromo-3-(methoxymethoxy) benzoic acid using density functional theory (DFT) provides insights into its reactivity descriptors, vibrational properties, and non-linear optical properties. These computational analyses can be applied to predict the properties of 3-Bromo-5-(trifluoromethoxy)benzoic acid, such as its reactivity, stability, and potential applications in materials science.

Scientific Research Applications

Synthesis and Chemical Reactivity

• 3-Bromo-5-(trifluoromethoxy)benzoic acid is used in the synthesis of various organic compounds. For instance, it can be converted into phenyllithium, which serves as an intermediate for further chemical transformations. This compound is particularly valuable for generating different organofluorine compounds due to its reactivity and functional groups (Schlosser & Castagnetti, 2001).

Biological Activity and Applications

• This chemical is integral in synthesizing compounds with potential biological activities. For example, it's used in the creation of oxadiazole analogues that exhibit larvicidal activity, highlighting its relevance in developing bioactive substances and potential pest control agents (Santhanalakshmi et al., 2022).

Material Science and Coordination Chemistry

• In the field of material science, 3-Bromo-5-(trifluoromethoxy)benzoic acid plays a role in the development of metal-organic frameworks (MOFs). These frameworks are crucial for various applications, including gas storage, catalysis, and more. Its unique structure facilitates the formation of complex and stable frameworks (Yang et al., 2015).

Pharmaceutical Applications

• The compound is also a key intermediate in synthesizing pharmaceuticals. For instance, it has been used in the manufacturing of SGLT2 inhibitors, a class of drugs primarily used for diabetes treatment. Its versatility in chemical reactions makes it a valuable compound in drug synthesis (Zhang et al., 2022).

Analytical and Computational Chemistry

• Analytical studies, including computational and structural analysis, often utilize 3-Bromo-5-(trifluoromethoxy)benzoic acid. Its molecular structure and properties are subjects of interest in understanding chemical reactivity, molecular interactions, and developing new analytical methods (Yadav et al., 2022).

Safety And Hazards

The compound is labeled with the GHS07 pictogram, indicating that it can cause skin irritation, serious eye irritation, and may cause respiratory irritation. Precautionary measures include avoiding inhalation, contact with skin or eyes, and dust formation.

Future Directions

While specific future directions for 3-Bromo-5-(trifluoromethoxy)benzoic acid are not mentioned in the sources I found, similar compounds have been used in the synthesis of active pharmaceutical ingredients. This suggests potential applications in pharmaceutical research and development.

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