Exploring (2-Chloroethyl)benzene: Properties, Applications, and Manufacturing Insights
A deep dive into the computational, spectroscopic, and application-based analysis of this key organic intermediate.
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(2-Chloroethyl)benzene
This comprehensive analysis delves into the properties and applications of (2-Chloroethyl)benzene, a crucial compound in organic synthesis. Its detailed examination through various spectroscopic and computational techniques highlights its versatility and potential in pharmaceutical development.
- Key organic synthesis intermediate, used in pharmaceutical and fine chemical production, offering stability and reactivity.
- Comprehensive analysis via FTIR, NMR, and UV-Vis spectroscopy, alongside advanced DFT calculations for molecular understanding.
- Molecular docking and dynamic simulations demonstrate its potential as a drug candidate and in understanding interactions with protein receptors.
- Evaluation of drug-likeness properties, including BBB permeability and adherence to Lipinski's rule, suggests suitability for therapeutic applications.
Key Advantages
Versatile Intermediate
Serves as a critical precursor in the synthesis of pharmaceuticals and specialty chemicals, demonstrating broad utility in various industrial sectors.
In-depth Scientific Insight
Detailed computational studies, including MEP, ELF, and RDG analysis, provide a deeper understanding of its molecular behavior and reactive sites.
Therapeutic Potential
Molecular docking and simulation studies suggest potential applications in drug development, validated by its drug-likeness characteristics and pharmacokinetic properties.
Key Applications
Pharmaceutical Synthesis
A critical building block for various active pharmaceutical ingredients (APIs), enabling the creation of complex medicinal compounds.
Fine Chemical Production
Utilized in the synthesis of specialty chemicals, contributing to diverse industrial applications beyond pharmaceuticals.
Organic Synthesis
Its reactive nature and stability make it a versatile component in a wide range of organic reactions and transformations.
Research and Development
Serves as a model compound for computational chemistry, aiding in the study of molecular properties, interactions, and drug design principles.