117482-84-5 | 3-Chloro-4-fluorobenzonitrile

CAS:117482-84-5 | 3-Chloro-4-fluorobenzonitrile,Description

Synthesis Analysis

3-Chloro-4-fluorobenzonitrile can be synthesized through a variety of chemical reactions, including nitrification, diazotization, fluorination, reductive, and oxidation reactions. A notable method involves the halogen-exchange reaction between 3,4-dichlorobenzonitrile and potassium fluoride, indicating that 4-chloro-3-fluorobenzonitrile may serve as a key intermediate in the synthesis process. These methods offer high yields and purity, making them viable for industrial applications (Min, 2006), (Suzuki & Kimura, 1991).

Molecular Structure Analysis

The molecular structure of 3-Chloro-4-fluorobenzonitrile and related compounds has been extensively analyzed using various spectroscopic techniques and quantum chemical calculations. Vibrational spectroscopy, including FT-IR and Raman spectra, alongside computational methods like density functional theory (DFT), provides insights into the geometric parameters, electronic properties, and molecular interactions of these compounds. These analyses reveal that the presence of chloro and fluoro substituents significantly influences the electronic structure and reactivity of the benzene ring (Sert, Çırak, & Ucun, 2013).

Chemical Reactions and Properties

3-Chloro-4-fluorobenzonitrile participates in various chemical reactions, reflecting its versatility as a synthetic intermediate. It has been employed in the synthesis of thioureas, demonstrating good herbicidal activity, and in the formation of nitrogenous heterocycles, indicating its potential in drug discovery and material science. The reactions highlight the compound's reactivity towards nucleophiles and electrophiles, showcasing its utility in constructing complex molecular architectures (Liu, 2006).

Scientific Research Applications

The methods of application or experimental procedures would also depend heavily on the specific field and the nature of the research. In general, these compounds would be used in a laboratory setting, following standard safety procedures for handling hazardous chemicals.

As for the results or outcomes obtained, again, this would depend on the specific research being conducted. In some cases, the use of a compound like 3-Chloro-4-fluorobenzonitrile might lead to the discovery of a new drug candidate or a new material with useful properties. In other cases, it might lead to a better understanding of a particular chemical reaction or process.

3-Chloro-4-fluorobenzonitrile is a chemical intermediate that is often used in the synthesis of various other compounds. Here are some more potential applications:

• Medicinal Chemistry : This compound can be used in the synthesis of new drug candidates. For example, it may be used in the preparation of ethyl 5-(2-chloro-4-cyanophenoxy)indoline-1-carboxylate and 3-chloro-4-(indolin-5-yloxy)benzonitrile. The specific methods of application and experimental procedures would depend on the particular synthesis pathway being used.
• Industrial Testing : 3-Chloro-4-fluorobenzonitrile might also be used in various types of industrial testing applications.
• Pharmaceuticals : This compound can be used in the synthesis of pharmaceuticals. For instance, it may be used in the preparation of ethyl 5-(2-chloro-4-cyanophenoxy)indoline-1-carboxylate and 3-chloro-4-(indolin-5-yloxy)benzonitrile.
• Industrial Testing : 3-Chloro-4-fluorobenzonitrile might also be used in various types of industrial testing applications.

Safety And Hazards

3-Chloro-4-fluorobenzonitrile is considered hazardous according to the 2012 OSHA Hazard Communication Standard (29 CFR 1910.1200). It is harmful if swallowed, in contact with skin, or if inhaled. It causes skin irritation and serious eye irritation. It may also cause respiratory irritation.

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