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CAS 3125-78-8

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3-Isothiocyanatobenzonitrile

Description:
3-Isothiocyanatobenzonitrile, with the CAS number 3125-78-8, is an organic compound characterized by the presence of both isothiocyanate and nitrile functional groups attached to a benzene ring. This compound typically appears as a colorless to pale yellow solid and is known for its pungent odor. It is soluble in organic solvents such as acetone and dichloromethane but has limited solubility in water. The isothiocyanate group contributes to its reactivity, making it useful in various chemical synthesis applications, particularly in the development of agrochemicals and pharmaceuticals. Additionally, 3-isothiocyanatobenzonitrile can act as a building block in organic synthesis, facilitating the introduction of sulfur and nitrogen functionalities into larger molecular frameworks. Safety precautions are necessary when handling this compound, as it may pose health risks through inhalation or skin contact. Overall, its unique structural features and reactivity profile make it a valuable compound in chemical research and industrial applications.
Formula:C8H4N2S
InChI:InChI=1/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChI key:InChIKey=UXCYPHCFQAFVFH-UHFFFAOYSA-N
SMILES:N(=C=S)C1=CC(C#N)=CC=C1
Synonyms:
  • 3-Isothiocyanatobenzonitrile
  • Benzonitrile, 3-isothiocyanato-
  • Isothiocyanic acid, m-cyanophenyl ester
  • m-Cyanophenyl isothiocyanate
  • 3-Cyanophenyl isothiocyanate
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