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CAS 78225-78-2

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3-nitrobenzoyl isothiocyanate

Description:
3-Nitrobenzoyl isothiocyanate is an organic compound characterized by the presence of both a nitro group and an isothiocyanate functional group attached to a benzoyl moiety. Its molecular structure features a benzene ring substituted with a nitro group at the meta position relative to the carbonyl group of the benzoyl. This compound is typically a yellow to orange solid and is known for its reactivity, particularly in nucleophilic substitution reactions due to the electrophilic nature of the isothiocyanate group. It is often used in organic synthesis and as a reagent in various chemical reactions, including the preparation of thioureas and other nitrogen-containing compounds. Additionally, 3-nitrobenzoyl isothiocyanate may exhibit biological activity, making it of interest in medicinal chemistry and pharmacology. Safety precautions should be taken when handling this compound, as it may be toxic and irritant. Proper storage conditions are also essential to maintain its stability and reactivity.
Formula:C8H4N2O3S
InChI:InChI=1/C8H4N2O3S/c11-8(9-5-14)6-2-1-3-7(4-6)10(12)13/h1-4H
SMILES:c1cc(cc(c1)N(=O)=O)C(=O)N=C=S
Synonyms:
  • Benzoyl isothiocyanate, 3-nitro-
  • 3-Nitrobenzoyl isothiocyanate
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