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CAS 100961-52-2

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2-(4-CYANO-BENZYLSULFANYL)-BENZOIC ACID

Description:
2-(4-Cyano-benzylsulfanyl)-benzoic acid, identified by its CAS number 100961-52-2, is an organic compound characterized by the presence of a benzoic acid moiety substituted with a cyano group and a benzylthio group. This compound typically exhibits a crystalline solid form and is soluble in organic solvents, reflecting its hydrophobic characteristics due to the aromatic rings. The cyano group (-CN) contributes to its potential as a versatile building block in organic synthesis, while the sulfanyl group (-S-) can participate in various chemical reactions, including nucleophilic substitutions. The presence of both electron-withdrawing (cyano) and electron-donating (sulfanyl) groups can influence the compound's reactivity and stability, making it of interest in medicinal chemistry and materials science. Additionally, its structural features may impart specific biological activities, warranting further investigation for potential pharmaceutical applications. Overall, this compound exemplifies the complexity and utility of substituted benzoic acids in chemical research.
Formula:C15H11NO2S
InChI:InChI=1/C15H11NO2S/c16-9-11-5-7-12(8-6-11)10-19-14-4-2-1-3-13(14)15(17)18/h1-8H,10H2,(H,17,18)
SMILES:c1ccc(c(c1)C(=O)O)SCc1ccc(cc1)C#N
Synonyms:
  • 2-[(4-Cyanobenzyl)Sulfanyl]Benzoate
  • Benzoic acid, 2-[[(4-cyanophenyl)methyl]thio]-
  • 2-[(4-cyanophenyl)methylsulfanyl]benzoic acid
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