CAS 1158735-29-5

Benzonitrile, 2-[5-(bromomethyl)-3-isoxazolyl]-

Description:

Benzonitrile, 2-[5-(bromomethyl)-3-isoxazolyl]- is an organic compound characterized by its structural features, which include a benzonitrile moiety and an isoxazole ring substituted with a bromomethyl group. The presence of the nitrile functional group (-C≡N) contributes to its polar nature, influencing its solubility and reactivity. The isoxazole ring, a five-membered heterocyclic compound containing both nitrogen and oxygen, imparts unique electronic properties, making it a valuable scaffold in medicinal chemistry. The bromomethyl substituent enhances the compound's reactivity, allowing for further functionalization or coupling reactions. This compound may exhibit biological activity, making it of interest in pharmaceutical research. Its synthesis typically involves multi-step organic reactions, and it can be analyzed using techniques such as NMR spectroscopy and mass spectrometry to confirm its structure and purity. As with many organic compounds, safety precautions should be taken when handling this substance due to potential toxicity and reactivity associated with its functional groups.

Formula: C₁₁H₇BrN₂O

InChI: InChI=1S/C11H7BrN2O/c12-6-9-5-11(14-15-9)10-4-2-1-3-8(10)7-13/h1-5H,6H2

InChI key: InChIKey=YQCWKGGFOAOGKM-UHFFFAOYSA-N

SMILES: C(#N)C1=C(C=CC=C1)C=2C=C(CBr)ON2

Synonyms:

• 2-[5-(Bromomethyl)-3-isoxazolyl]Benzonitrile
• 2-[5-(Bromomethyl)-1,2-oxazol-3-yl]benzonitrile
• Benzonitrile, 2-[5-(bromomethyl)-3-isoxazolyl]-