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CAS 29313-32-4

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Benzeneacetyl isothiocyanate

Description:
Benzeneacetyl isothiocyanate, with the CAS number 29313-32-4, is an organic compound characterized by the presence of both an isothiocyanate functional group and a benzene ring. It typically appears as a colorless to pale yellow liquid with a pungent odor. This compound is known for its reactivity, particularly in nucleophilic substitution reactions, due to the electrophilic nature of the isothiocyanate group. It is soluble in organic solvents such as ethanol and ether but has limited solubility in water. Benzeneacetyl isothiocyanate is often used in organic synthesis and as a reagent in various chemical reactions, including the synthesis of thioureas and other nitrogen-containing compounds. Additionally, it has applications in the field of medicinal chemistry and can serve as a building block for more complex molecules. Due to its reactive nature, appropriate safety measures should be taken when handling this compound, as it may pose health risks if inhaled or if it comes into contact with skin.
Formula:C9H7NOS
InChI:InChI=1S/C9H7NOS/c11-9(10-7-12)6-8-4-2-1-3-5-8/h1-5H,6H2
InChI key:InChIKey=ZFJOLNZPELDZNC-UHFFFAOYSA-N
SMILES:C(C(N=C=S)=O)C1=CC=CC=C1
Synonyms:
  • 2-Phenylacetyl isothiocyanate
  • Benzeneacetyl isothiocyanate
  • Isothiocyanic acid, anhydride with phenylacetic acid
  • Phenylacetyl isothiocyanate
  • Acetic acid, phenyl-, anhydride with isothiocyanic acid
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