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CAS 40046-30-8

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3,5-Dimethylisothiocyanatobenzene

Description:
3,5-Dimethylisothiocyanatobenzene, with the CAS number 40046-30-8, is an organic compound belonging to the class of isothiocyanates. It features a benzene ring substituted with two methyl groups at the 3 and 5 positions and an isothiocyanate functional group (-N=C=S) attached to the benzene. This compound is typically characterized by its strong, pungent odor, which is common among isothiocyanates, and it is known for its reactivity due to the presence of the isothiocyanate group. It is often used in chemical synthesis and research, particularly in the study of biological activities and potential applications in agriculture as a pesticide or herbicide. The compound may exhibit various biological properties, including antimicrobial and anticancer activities, making it of interest in medicinal chemistry. As with many isothiocyanates, it may pose health risks if inhaled or ingested, necessitating appropriate safety measures during handling and use.
Formula:C9H9NS
InChI:InChI=1/C9H9NS/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
SMILES:Cc1cc(C)cc(c1)N=C=S
Synonyms:
  • 3,5-Dimethylphenyl isothiocyanate
  • 1-Isothiocyanato-3,5-Dimethylbenzene
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