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CAS 19241-16-8

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2-Isothiocyanato-1,3-dimethylbenzene

Description:
2-Isothiocyanato-1,3-dimethylbenzene, also known as o-methylthiocyanatobenzene, is an organic compound characterized by the presence of an isothiocyanate functional group attached to a dimethyl-substituted benzene ring. Its molecular structure features a benzene ring with two methyl groups at the 1 and 3 positions and an isothiocyanate group (-N=C=S) at the 2 position. This compound is typically a colorless to pale yellow liquid or solid, depending on temperature and purity. It is known for its pungent odor, characteristic of isothiocyanates, which can be irritating. 2-Isothiocyanato-1,3-dimethylbenzene is soluble in organic solvents and may exhibit moderate reactivity, particularly in nucleophilic substitution reactions due to the electrophilic nature of the isothiocyanate group. It is used in various applications, including organic synthesis and as a potential intermediate in the production of pharmaceuticals and agrochemicals. Safety precautions should be taken when handling this compound due to its potential toxicity and irritant properties.
Formula:C9H9NS
InChI:InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
InChI key:InChIKey=UULUECCNPPJFBU-UHFFFAOYSA-N
SMILES:N(=C=S)C1=C(C)C=CC=C1C
Synonyms:
  • 2,6-Dimethylisothiocyanatobenzene
  • 2,6-Dimethylphenyl thioisocyanate
  • 2,6-Xylyl isothiocyanate
  • 2-Isothiocyanato-1,3-Dimethylbenzene
  • Benzene, 2-isothiocyanato-1,3-dimethyl-
  • Isothiocyanic acid, 2,6-xylyl ester
  • NSC 172978
  • 2,6-Dimethylphenyl isothiocyanate
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