219873-06-0 | 4-Cyano-2-fluorobenzyl alcohol

CAS:219873-06-0 | 4-Cyano-2-fluorobenzyl alcohol,Description

3-Fluoro-4-(hydroxymethyl)benzonitrile is a chemical compound that is part of the benzonitrile family, characterized by the presence of a cyano group attached to a benzene ring. The specific structure of this compound includes a fluorine atom and a hydroxymethyl group, which influence its reactivity and physical properties.

Synthesis Analysis

The synthesis of related benzonitrile derivatives has been explored in various studies. For instance, the synthesis of 3-amino-4-(2-((4-[18F]fluorobenzyl)methylamino)methylphenylsulfanyl)benzonitrile, a fluorobenzyl analogue of DASB, involves the production of p-[18F]fluorobenzyl iodide and its incorporation into the DASB precursor. This method could potentially be adapted for the synthesis of 3-Fluoro-4-(hydroxymethyl)benzonitrile by modifying the precursor and the prosthetic group used.

Molecular Structure Analysis

The molecular structure and vibrational spectra of benzonitrile derivatives can be studied using ab initio HF and density functional methods, as demonstrated in the analysis of 3-chloro-4-fluoro benzonitrile. These methods allow for the calculation of optimized geometry, harmonic-vibrational frequencies, and thermodynamic functions, which are crucial for understanding the molecular structure of 3-Fluoro-4-(hydroxymethyl)benzonitrile.

Chemical Reactions Analysis

Benzonitrile compounds can undergo various chemical reactions, including hydroxylation in the presence of metal ions, as shown in the study of radiation-induced homolytic aromatic substitution. The reactivity of the hydroxymethyl group in 3-Fluoro-4-(hydroxymethyl)benzonitrile could lead to interesting transformations, potentially influenced by the presence of the fluorine atom.

Physical and Chemical Properties Analysis

The physical properties of benzonitrile derivatives, such as their liquid-crystalline properties, have been investigated, revealing that some compounds exhibit smectic A and B phases characterized by X-ray diffraction. The presence of a fluorine atom can significantly affect the liquid-crystal transition temperatures and molecular arrangements due to fluorophilic and polar interactions. These findings could be relevant to the physical properties of 3-Fluoro-4-(hydroxymethyl)benzonitrile.

Scientific Research Applications

• Scientific Field: Material Science

  • Application : 3-Fluoro-4-(hydroxymethyl)benzonitrile is a fluorinated building block. These types of compounds are often used in the synthesis of other complex molecules, serving as a critical component in a wide range of chemical reactions.
  • Results or Outcomes : The outcomes also depend on the specific reactions being performed. In general, the use of fluorinated building blocks like 3-Fluoro-4-(hydroxymethyl)benzonitrile can help to increase the efficiency, selectivity, and yield of chemical reactions.

• Scientific Field: Non-linear Optics

  • Application : A study has been conducted on the non-linear optical activity of a similar compound, 3-fluoro-4-methylbenzonitrile. It’s possible that 3-Fluoro-4-(hydroxymethyl)benzonitrile could have similar applications.
  • Method of Application : The study used quantum chemistry calculations by density functional theory (DFT) with B3LYP using 6-311++G(d,p) basis set.
  • Results or Outcomes : The study found that the compound was an efficient tool for future applications in the field of non-linear optics.

Safety And Hazards

• Hazard Classification : The compound is classified as Eye Damaging (H318) according to the Globally Harmonized System (GHS) .

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