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CHEBI:63899 - 2,3-dimethylphenyl isocyanate

ChEBI IDCHEBI:63899
ChEBI Name2,3-dimethylphenyl isocyanate
Stars
DefinitionAn isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3.
Last Modified13 February 2012
SubmitterSteve
DownloadsMolfile
FormulaC9H9NO
Net Charge0
Average Mass147.177
Monoisotopic Mass147.06841
SMILESCc1cccc(N=C=O)c1C
InChIInChI=1S/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3
InChIKeyKNHJIEOCVVIBIV-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)
2,3-dimethylphenyl isocyanate (CHEBI:63899) has role hapten (CHEBI:59174)
2,3-dimethylphenyl isocyanate (CHEBI:63899) is a isocyanates (CHEBI:53212)
IUPAC Name 
1-isocyanato-2,3-dimethylbenzene
Synonym  Source
2,3-DimethylphenylisocyanateChemIDplus
Registry NumbersSources
Reaxys:6313438Reaxys
CAS:1591-99-7ChemIDplus
CAS:1591-99-7NIST Chemistry WebBook
Citations