2646-90-4 | 2,5-Difluorobenzaldehyde

CAS:2646-90-4 | 2,5-Difluorobenzaldehyde,Description

Synthesis Analysis

The synthesis of substituted benzaldehydes can involve various strategies. For instance, the synthesis of dibenzo[b,h][1,6]naphthyridines from 2-acetylaminobenzaldehyde involves sequential condensation reactions under basic conditions. Similarly, 2-aminobenzaldehydes can undergo cascade reactions with primary amines catalyzed by scandium pentafluorobenzoate to form polycyclic ring-fused aminals. These methods indicate that substituted benzaldehydes can be key intermediates in the synthesis of complex organic molecules.

Molecular Structure Analysis

The molecular structure of substituted benzaldehydes can be analyzed using various theoretical and experimental techniques. For example, the exo to endo isomerization of 2,5-dimethoxybenzaldehyde was studied using density functional theory (DFT), and its binding ability was assessed through docking against DNA. Such studies can provide valuable information on the preferred conformations and reactivity of substituted benzaldehydes, which may be extrapolated to 2,5-difluorobenzaldehyde.

Chemical Reactions Analysis

Substituted benzaldehydes can participate in a variety of chemical reactions. The copper(0)/Selectfluor system can catalyze a double CH activation/oxygen insertion of 2-arylbenzaldehydes to form dibenzopyranones. This demonstrates the potential of benzaldehydes to undergo C-H activation, a useful transformation in synthetic chemistry.

Physical and Chemical Properties Analysis

The physical and chemical properties of substituted benzaldehydes can be characterized using spectroscopic techniques and computational methods. For instance, the FT-IR and FT-Raman spectra of 5-fluoro-2-methylbenzaldehyde were recorded and analyzed to assign vibrational modes. Additionally, the molecular electrostatic potential and frontier molecular orbitals were calculated to understand the electronic properties. These analyses are crucial for understanding the reactivity and stability of the compounds.

Scientific Research Applications

Organic Chemistry

• Application Summary : 2,5-Difluorobenzaldehyde is used in the synthesis of fluorinated analogs. Fluorinated compounds are important in the field of pharmaceuticals and agrochemicals due to their unique properties.
• Method of Application : One method of application is through Henry condensation with nitroethane. The Henry reaction is a classic carbon-carbon bond-forming reaction in organic chemistry. It involves the reaction of an aldehyde with nitroalkane to form a β-nitro alcohol, which is then dehydrated to yield a nitroalkene.

Synthesis of Pyrazole Derivatives

• Application Summary : 2,5-Difluorobenzaldehyde is used in the synthesis of pyrazole derivatives. Pyrazole derivatives are important intermediates in the production of pharmaceuticals, agrochemicals, and dyes.
• Results or Outcomes : The result of this reaction is a pyrazole derivative. The specific properties and quantitative data of the product would depend on the specific conditions of the reaction and the structure of the resulting compound.

Simulation Visualizations

• Application Summary : 2,5-Difluorobenzaldehyde is used in simulation visualizations. These simulations are important in understanding the behavior and properties of the compound.
• Method of Application : Programs such as Amber, GROMACS, Avogadro, Pymol, Chimera, Blender, and VMD are used to produce impressive simulation visualizations.
• Results or Outcomes : The result of this application is a detailed visualization of the compound. This can provide valuable insights into the structure and behavior of the compound.

Safety And Hazards

2,5-Difluorobenzaldehyde is considered hazardous. It is flammable and its vapors may cause respiratory irritation. It can cause skin and eye irritation. In case of fire, dry sand, dry chemical, or alcohol-resistant foam should be used to extinguish it.

More Information