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CHEBI:60098 - 3,4-dimethylphenyl isocyanate

ChEBI IDCHEBI:60098
ChEBI Name3,4-dimethylphenyl isocyanate
Stars
DefinitionAn isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 3 and 4.
Last Modified5 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC9H9NO
Net Charge0
Average Mass147.177
Monoisotopic Mass147.06841
SMILESCc1ccc(N=C=O)cc1C
InChIInChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3
InChIKeyAYCDBMRVKSXYKW-UHFFFAOYSA-N
Roles Classification
Biological Role:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
3,4-dimethylphenyl isocyanate (CHEBI:60098) has role hapten (CHEBI:59174)
3,4-dimethylphenyl isocyanate (CHEBI:60098) is a isocyanates (CHEBI:53212)
IUPAC Name 
4-isocyanato-1,2-dimethylbenzene
Synonyms  Source
3,4-dimethyl phenylisocyanateChEBI
3,4-dimethylphenylisocyanateChEBI
Registry NumbersSources
Gmelin:561659Gmelin
Reaxys:775149Reaxys
Citations