133541-45-4 | 4-bromo-2,5-difluorobenzonitrile

CAS:133541-45-4 | 4-bromo-2,5-difluorobenzonitrile,Description

4-Bromo-2,5-difluorobenzonitrile is a chemical compound with the molecular formula C7H2BrF2N. It has an average mass of 217.998 Da and a monoisotopic mass of 216.933853 Da. It is used as an organic synthesis intermediate and a pharmaceutical intermediate.

Molecular Structure Analysis

The molecular structure of 4-Bromo-2,5-difluorobenzonitrile consists of a benzene ring substituted with a bromine atom, two fluorine atoms, and a nitrile group. The positions of these substituents on the benzene ring give the compound its unique properties.

Physical And Chemical Properties Analysis

4-Bromo-2,5-difluorobenzonitrile is a solid at room temperature. It has a molecular weight of 218 and is stored in a dry, cool, and well-ventilated place.

Scientific Research Applications

Herbicide Resistance in Transgenic Plants

A study by Stalker, McBride, and Malyj (1988) demonstrated the use of a specific nitrilase gene from Klebsiella ozaenae in conferring herbicide resistance in transgenic tobacco plants. This gene enables the conversion of bromoxynil (a related compound to 4-Bromo-2,5-difluorobenzonitrile) to a non-toxic metabolite, illustrating a successful approach to achieving herbicide resistance in plants through genetic engineering (Stalker, McBride, & Malyj, 1988).

Theoretical Spectroscopic Investigations

Shajikumar and Raman (2018) conducted experimental and theoretical studies on 4-Bromo-3-methylbenzonitrile, a compound similar to 4-Bromo-2,5-difluorobenzonitrile. Their research focused on understanding its electronic structure and vibrational properties using Density Functional Theory (DFT), highlighting the importance of theoretical spectroscopy in examining the properties of such compounds (Shajikumar & Raman, 2018).

Synthesis and Crystal Engineering

Mariaca and colleagues (2006) explored the synthesis of polyfluorinated stilbenes, including derivatives of benzonitriles similar to 4-Bromo-2,5-difluorobenzonitrile. Their work examined intermolecular interactions and the formation of co-crystals, contributing to the field of crystal engineering and understanding molecular properties in the solid state (Mariaca et al., 2006).

Bending Properties in Halobenzonitrile Crystals

A study by Veluthaparambath et al. (2022) investigated the bending properties of 4-halobenzonitrile crystals, which include compounds structurally similar to 4-Bromo-2,5-difluorobenzonitrile. This research is significant for understanding the mechanical behavior of small organic molecules in crystal form, which has implications for materials science and molecular engineering (Veluthaparambath et al., 2022).

Safety And Hazards

4-Bromo-2,5-difluorobenzonitrile is associated with several safety hazards. It has been classified with the GHS07 pictogram and carries the signal word "Warning". Hazard statements associated with the compound include H302+H312+H332-H315-H319-H335, indicating potential harm if swallowed, in contact with skin, or if inhaled, and potential to cause skin and eye irritation and respiratory irritation. Precautionary measures include avoiding breathing dust, vapor, mist, or gas, and using personal protective equipment.

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