121629-14-9 | Cyclohexanecarboxylic acid, 4,4-difluoro-, methyl ester

CAS:121629-14-9 | Cyclohexanecarboxylic acid, 4,4-difluoro-, methyl ester,Description

Synthesis Analysis

The synthesis of related compounds involves the aromatization of cyclohexenone derivatives. For instance, methyl 4,4"-difluoro-5'-methoxy-1,1':3',1"-terphenyl-4'-carboxylate was prepared by aromatizing Methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate using iodine and methanol under reflux conditions (Mary et al., 2014).

Molecular Structure Analysis

The molecular structure of the compound and related derivatives has been confirmed through various analytical techniques such as IR and single crystal X-ray diffraction studies. The vibrational wavenumbers were calculated using HF and DFT methods, and geometrical parameters obtained from XRD studies showed agreement with calculated (DFT) values (Mary et al., 2014).

Chemical Reactions and Properties

Methyl 4,4-difluorocyclohexanecarboxylate undergoes various chemical reactions, demonstrating its reactivity and potential in synthesis. For example, electrochemical hydrodimerisation of Methyl 4-tert-Butylcyclohex-1-enecarboxylate, a similar compound, results in the formation of a hydrodimer with a specific stereochemistry confirmed by X-ray crystallography (Utley et al., 1995).

Physical Properties Analysis

The physical properties of derivatives of Methyl 4,4-difluorocyclohexanecarboxylate, such as 1-Amino-4,4-difluorocyclohexanecarboxylic acid, reveal the influence of fluorine atoms on conformation, lipophilicity, acidity, and fluorescent properties, suggesting a wide range of practical applications (Mykhailiuk et al., 2013).

Chemical Properties Analysis

The chemical properties of methyl 4,4-difluorocyclohexanecarboxylate derivatives highlight their reactivity and utility in organic synthesis. For example, reactions of methyl substituted all-cis tetrafluorocyclohexane aldehydes involve a sequence of functional group manipulations leading to structurally complex and functionalized compounds (Bykova et al., 2016).

Scientific Research Applications

Chemical Modification and Applications of Biopolymers

Xylan Derivatives and Their Application Potential

The chemical modification of xylan, a biopolymer, through various processes including esterification and etherification, demonstrates the potential for creating biopolymer derivatives with specific properties. These xylan derivatives, including xylan esters, show promise for applications in drug delivery and as additives in various industries due to their spherical nanoparticles and antimicrobial properties (Petzold-Welcke et al., 2014).

Hydrogen Storage and Energy

Overview of Organic Liquid Phase Hydrogen Carriers

Research on organic compounds, including cycloalkanes, as hydrogen carriers for energy storage, highlights the ongoing exploration of alternative energy solutions. Methylcyclohexane is specifically noted for its potential in hydrogen storage, demonstrating the relevance of cyclohexane derivatives in sustainable energy applications (Bourane et al., 2016).

Environmental and Health Impacts of Chemical Compounds

Toxicity of Crude 4-Methylcyclohexanemethanol (MCHM)

While focusing on the industrial solvent MCHM, this review provides a comprehensive examination of the toxicity of certain cyclohexane derivatives. It discusses the environmental and health impacts following an accidental release, underlining the importance of understanding the toxicological profiles of chemical compounds used in industry (Paustenbach et al., 2015).

Biomedical Applications

Fluorescent Chemosensors Based on Cyclohexane Derivatives

The development of chemosensors utilizing 4-methyl-2,6-diformylphenol, a compound related to the cyclohexane family, for detecting various analytes, illustrates the intersection of chemistry and biomedical research. These sensors show high selectivity and sensitivity for detecting metal ions, anions, and neutral molecules, indicating the potential for cyclohexane derivatives in diagnostic applications (Roy, 2021).

Safety And Hazards

Methyl 4,4-difluorocyclohexanecarboxylate is labeled with the GHS07 pictogram, indicating that it can cause harm if swallowed, inhaled, or if it comes into contact with skin. It may also cause eye irritation. Precautionary measures include avoiding breathing dust/fume/gas/mist/vapors/spray and washing thoroughly after handling.

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