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CAS 57135-68-9

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1-Chloro-2-isothiocyanato-4-nitrobenzene

Description:
1-Chloro-2-isothiocyanato-4-nitrobenzene, with the CAS number 57135-68-9, is an organic compound characterized by its complex structure, which includes a chloro group, an isothiocyanate functional group, and a nitro group attached to a benzene ring. This compound typically appears as a yellow to brown solid and is known for its reactivity due to the presence of both the isothiocyanate and nitro functionalities. It is soluble in organic solvents but has limited solubility in water. The isothiocyanate group contributes to its potential as a reactive intermediate in organic synthesis, particularly in the formation of thioureas and other derivatives. Additionally, the nitro group can participate in electrophilic aromatic substitution reactions. Due to its chemical properties, this compound may be utilized in various applications, including in the synthesis of agrochemicals and pharmaceuticals. However, handling precautions are necessary, as it may pose health risks, including potential toxicity and environmental hazards.
Formula:C7H3ClN2O2S
InChI:InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(10(11)12)3-7(6)9-4-13/h1-3H
InChI key:InChIKey=QSSZYQDXSYYXKK-UHFFFAOYSA-N
SMILES:N(=C=S)C1=CC(N(=O)=O)=CC=C1Cl
Synonyms:
  • 1-Chloro-2-isothiocyanato-4-nitrobenzene
  • Benzene, 1-chloro-2-isothiocyanato-4-nitro-
  • 2-Chloro-5-nitrophenyl isothiocyanate
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