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CAS 1000577-12-7

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1-Isothiocyanato-2-methyl-3-(trifluoromethyl)benzene

Description:
1-Isothiocyanato-2-methyl-3-(trifluoromethyl)benzene, with the CAS number 1000577-12-7, is an organic compound characterized by the presence of an isothiocyanate functional group attached to a benzene ring that also features a methyl group and a trifluoromethyl group. This compound typically exhibits a pale yellow to light brown appearance and is known for its distinct odor. The isothiocyanate group contributes to its reactivity, making it useful in various chemical syntheses and applications, particularly in the field of agrochemicals and pharmaceuticals. The trifluoromethyl group enhances the compound's lipophilicity and stability, which can influence its biological activity and interaction with other molecules. Additionally, the presence of multiple functional groups can lead to interesting chemical behavior, including potential applications in medicinal chemistry and material science. Safety precautions should be taken when handling this compound, as isothiocyanates can be irritants and may pose health risks.
Formula:C9H6F3NS
InChI:InChI=1S/C9H6F3NS/c1-6-7(9(10,11)12)3-2-4-8(6)13-5-14/h2-4H,1H3
InChI key:InChIKey=BIBIVOJGQBWOHL-UHFFFAOYSA-N
SMILES:C(F)(F)(F)C1=C(C)C(N=C=S)=CC=C1
Synonyms:
  • Benzene, 1-isothiocyanato-2-methyl-3-(trifluoromethyl)-
  • 1-Isothiocyanato-2-methyl-3-(trifluoromethyl)benzene
  • 2-Methyl-3-(trifluoromethyl)phenylisothiocyanate
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