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CHEBI:60099 - 2-tolyl isocyanate

ChEBI IDCHEBI:60099
ChEBI Name2-tolyl isocyanate
Stars
DefinitionAn isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other.
Last Modified5 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC8H7NO
Net Charge0
Average Mass133.150
Monoisotopic Mass133.05276
SMILESCc1ccccc1N=C=O
InChIInChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
InChIKeyVAYMIYBJLRRIFR-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)
2-tolyl isocyanate (CHEBI:60099) has role hapten (CHEBI:59174)
2-tolyl isocyanate (CHEBI:60099) is a isocyanates (CHEBI:53212)
2-tolyl isocyanate (CHEBI:60099) is a toluenes (CHEBI:27024)
IUPAC Name 
1-isocyanato-2-methylbenzene
Synonyms  Source
2-toluene isocyanateChEBI
2-Methylphenyl isocyanateChemIDplus
2-methylphenylisocyanateChEBI
o-Tolyl isocyanateChemIDplus
o-Methylphenyl isocyanateChemIDplus
o-Toluene isocyanateChemIDplus
Registry NumbersSources
Gmelin:364113Gmelin
Reaxys:507985Reaxys
CAS:614-68-6ChemIDplus
CAS:614-68-6NIST Chemistry WebBook
Citations