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CAS 771534-56-6

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Benzonitrile-2,3,5,6-d4,4-bromo- (9CI)

Description:
Benzonitrile-2,3,5,6-d4,4-bromo- (9CI) is a deuterated derivative of benzonitrile, characterized by the presence of a bromine atom and deuterium isotopes at specific positions on the aromatic ring. Its molecular formula reflects the presence of a cyano group (-C≡N) attached to a benzene ring, which contributes to its chemical reactivity and polarity. The deuteration at positions 2, 3, 5, and 6 enhances its utility in various analytical techniques, such as NMR spectroscopy, allowing for the study of reaction mechanisms and molecular interactions with greater precision. The bromine substituent introduces additional reactivity, making it a potential candidate for further chemical transformations, such as nucleophilic substitutions or coupling reactions. Benzonitrile derivatives are often used in organic synthesis, pharmaceuticals, and as solvents or intermediates in chemical processes. The specific isotopic labeling and bromination can also influence the compound's physical properties, such as boiling point and solubility, making it valuable in research applications.
Formula:C7BrD4N
InChI:InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H/i1D,2D,3D,4D
InChI key:HQSCPPCMBMFJJN-RHQRLBAQSA-N
SMILES:[2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])Br)[2H]
Synonyms:
  • 4-Bromobenzonitrile-d4
Found 3 products.