104798-53-0 | 2-Fluoro-5-hydroxybenzenecarbonitrile

CAS:104798-53-0 | 2-Fluoro-5-hydroxybenzenecarbonitrile,Description

2-Fluoro-5-hydroxybenzonitrile is a chemical compound with the molecular formula C7H4FNO. Its molecular weight is 137.11. It is a planar molecule, and its molecules are arranged in linear chains via weak intermolecular O-HN hydrogen bonds.

Molecular Structure Analysis

The InChI code for 2-Fluoro-5-hydroxybenzonitrile is 1S/C7H4FNO/c8-7-2-1-6(10)3-5(7)4-9/h1-3,10H. The InChI key is HFLYBTRQFOKYHC-UHFFFAOYSA-N.

Physical And Chemical Properties Analysis

2-Fluoro-5-hydroxybenzonitrile is a solid at ambient temperature. It has a boiling point of 98-108°C.

Scientific Research Applications

Liquid Crystal Synthesis

2-Fluoro-5-hydroxybenzonitrile derivatives are utilized in the synthesis of liquid crystals. Research by Kelly and Schad (1984) on ester derivatives of 2-fluoro-4-hydroxybenzonitrile, a closely related compound, highlights their use in creating materials with unique nematic-isotropic transition temperatures. These novel fluorine-substituted esters demonstrate higher transition temperatures than their unsubstituted counterparts, indicating the potential for 2-fluoro-5-hydroxybenzonitrile in similar applications (Kelly & Schad, 1984).

Cancer Research

In the field of cancer research, 2-fluoro-4-hydroxybenzonitrile, a compound similar to 2-fluoro-5-hydroxybenzonitrile, has shown promise. A study by Lund et al. (2014) demonstrated that this compound can inhibit CDC25B phosphatase by binding to a pocket adjacent to the protein-protein interaction interface with CDK2/Cyclin A. This finding suggests the potential of 2-fluoro-5-hydroxybenzonitrile derivatives in developing novel anticancer drugs (Lund et al., 2014).

Spectroscopy and Material Science

2-Fluoro-5-hydroxybenzonitrile and its derivatives also find applications in spectroscopy and material science. Kumar and Raman (2017) reported on the spectroscopic properties of 5-fluoro-2-methylbenzonitrile, a compound structurally related to 2-fluoro-5-hydroxybenzonitrile. Their research focused on the vibrational spectra and non-linear optical properties, indicating potential applications in optical materials and sensors (Kumar & Raman, 2017).

Computational Chemistry

In computational chemistry, studies like those by Silva et al. (2012) have explored the energetic and structural properties of monofluorobenzonitriles, a group that includes 2-fluoro-5-hydroxybenzonitrile. These studies provide valuable insights into the enthalpies of formation, vapor pressures, and electronic properties of these compounds, which are crucial for understanding their reactivity and stability in various applications (Silva et al., 2012).

Chemical Fixation of Carbon Dioxide

In environmental chemistry, research by Kimura et al. (2012) on the chemical fixation of carbon dioxide with aminobenzonitriles shows the potential of fluorobenzonitriles, like 2-fluoro-5-hydroxybenzonitrile, in carbon capture technologies. Their work illustrates the use of these compounds in synthesizing quinazoline-2,4(1H,3H)-diones, a reaction that could help mitigate carbon dioxide emissions (Kimura et al., 2012).

Safety And Hazards

2-Fluoro-5-hydroxybenzonitrile is considered hazardous. It may cause skin irritation (H315), serious eye irritation (H319), and may cause respiratory irritation (H335). It is harmful if swallowed (H302), in contact with skin (H312), and if inhaled (H332). Appropriate personal protective equipment should be worn when handling this compound.

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