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CAS 71672-88-3

:

1-Bromo-4-isothiocyanato-2-methylbenzene

Description:
1-Bromo-4-isothiocyanato-2-methylbenzene, with the CAS number 71672-88-3, is an organic compound characterized by the presence of a bromine atom and an isothiocyanate functional group attached to a methyl-substituted benzene ring. This compound features a bromine atom at the para position relative to the isothiocyanate group, which is known for its reactivity and ability to participate in various chemical reactions, including nucleophilic substitutions. The isothiocyanate group (-N=C=S) is notable for its biological activity and potential applications in medicinal chemistry, particularly in the development of anticancer agents. The methyl group at the ortho position influences the compound's steric and electronic properties, potentially affecting its reactivity and interactions with biological targets. In terms of physical properties, it is typically a solid at room temperature, with solubility in organic solvents. Safety precautions should be taken when handling this compound, as both brominated compounds and isothiocyanates can pose health risks.
Formula:C8H6BrNS
InChI:InChI=1S/C8H6BrNS/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
InChI key:InChIKey=RXWYFLRAEYPAIV-UHFFFAOYSA-N
SMILES:N(=C=S)C1=CC(C)=C(Br)C=C1
Synonyms:
  • 1-Bromo-4-isothiocyanato-2-methylbenzene
  • 1-Bromo-4-isothiocyanato-o-toluene
  • 3-Methyl-4-bromophenyl isothiocyanate
  • Benzene, 1-bromo-4-isothiocyanato-2-methyl-
  • 4-Bromo-3-methylphenyl isothiocyanate
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