898767-04-9 | 3-CHLORO-1-(2-FLUOROPHENYL)-1-OXOPROPANE

CAS:898767-04-9 | 3-CHLORO-1-(2-FLUOROPHENYL)-1-OXOPROPANE,Description

The compound "3-Chloro-1-(2-fluorophenyl)propan-1-one" is a chemical entity that has been the subject of various studies due to its potential applications in pharmaceuticals and materials science. While the provided papers do not directly discuss this exact compound, they do provide insights into similar compounds and their synthesis, molecular structure, and chemical properties, which can be extrapolated to understand "3-Chloro-1-(2-fluorophenyl)propan-1-one".

Synthesis Analysis

The synthesis of related chloro- and fluoro-substituted propanones typically involves reactions such as Claisen-Schmidt condensation or microbial reductase-catalyzed reactions. For instance, the asymmetric synthesis of (S)-3-chloro-1-phenyl-1-propanol, a compound structurally related to our compound of interest, was achieved using a yeast reductase from Saccharomyces cerevisiae, which showed high enantioselectivity. This suggests that similar biocatalytic methods could potentially be applied to synthesize "3-Chloro-1-(2-fluorophenyl)propan-1-one" with high stereoselectivity.

Molecular Structure Analysis

The molecular structure of chloro- and fluoro-substituted propanones has been characterized using various spectroscopic techniques, such as FT-IR, NMR, and X-ray diffraction. For example, the crystal and molecular structure of a thiophene-containing compound was confirmed by X-ray diffraction, which showed the molecule's conformation and intramolecular interactions. Similarly, the molecular structure and conformation of gaseous 2-chloro-3-fluoro-1-propene were studied by electron diffraction, revealing the equilibrium between syn and gauche conformations. These studies provide a foundation for understanding the structural aspects of "3-Chloro-1-(2-fluorophenyl)propan-1-one".

Chemical Reactions Analysis

The reactivity of chloro- and fluoro-substituted propanones can be inferred from studies on similar compounds. For instance, the antimicrobial activity of various substituted propan-1-ones has been evaluated, indicating that these compounds can undergo biological interactions. Additionally, the synthesis of novel compounds through reactions like propargylation followed by click chemistry has been reported. These findings suggest that "3-Chloro-1-(2-fluorophenyl)propan-1-one" may also participate in diverse chemical reactions, leading to biologically active molecules.

Physical and Chemical Properties Analysis

The physical and chemical properties of related compounds have been studied using computational methods and spectroscopic techniques. Density functional theory (DFT) has been employed to investigate geometrical entities, electronic properties, and chemical reactivity. For example, the electronic properties of an (E)-3-(4-chlorophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one were studied using DFT, revealing information about bond lengths, bond angles, and molecular electrostatic potential surfaces. These computational insights are valuable for predicting the behavior of "3-Chloro-1-(2-fluorophenyl)propan-1-one" in various environments.

Scientific Research Applications

Biological Potential of Indole Derivatives

Field : Medicinal Chemistry

Application : Indole derivatives, which may be synthesized from compounds like “3-Chloro-1-(2-fluorophenyl)propan-1-one”, have been found to possess various biological activities, including antiviral, anti-inflammatory, anticancer, anti-HIV, antioxidant, antimicrobial, antitubercular, antidiabetic, antimalarial, and anticholinesterase activities.

Methods : The synthesis of these derivatives often involves electrophilic substitution due to excessive π-electrons delocalization.

Results : Indole derivatives have shown diverse biological activities and have immeasurable potential to be explored for newer therapeutic possibilities.

Synthesis of Antidepressant Molecules

Field : Medicinal Chemistry

Application : Compounds like “3-Chloro-1-(2-fluorophenyl)propan-1-one” can be used in the synthesis of antidepressant molecules.

Methods : The synthesis often involves metal-catalyzed reactions. For example, “3-chloro-N, N-dimethylpropan-1-amine” can be employed in alkylation to obtain the desired Clomipramine.

Results : The development of novel dual- or multi-target antidepressants is a significant area of study in the discipline.

Lipase-Catalyzed Synthesis of Enantiomers

Field : Biochemistry

Application : This compound can be used in the lipase-catalyzed synthesis of both enantiomers of 3-chloro-1-arylpropan-1-ols. This procedure is based on the enantiomer-selective acylation of the racemic alcohols in the presence of lipase from Pseudomonas fluoresc

Deracemization of Racemic Substrate

Field : Biochemistry

Application : This compound can be used in the deracemization of the racemic substrate through the use of Sphingomonas paucimobilis, involving enzymatic redox reactions.

Methods : The process involves enzymatic redox reactions.

Results : The procedure furnished ®-3-chloro-1-phenylpropan-1.

Synthesis of Chalcone Derivatives

Field : Organic Chemistry

Application : This compound can be used in the synthesis of chalcone derivatives.

Methods : The chalcone geometry was optimized using M062X exchange-correlation functional and basis set 6-311++G (d,p).

Results : The optimized chalcone geometry was obtained.

Safety And Hazards

The compound is harmful by inhalation, in contact with skin, and if swallowed. In case of skin contact, it is advised to wash the skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes. In case of eye contact, wash with copious amounts of water for at least 15 minutes. If irritation persists, seek medical attention.

Future Directions

While specific future directions for research on “3-Chloro-1-(2-fluorophenyl)propan-1-one” are not available, compounds with similar structures are often studied for their potential applications in medicinal chemistry, materials science, and other fields.

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