CHEBI:60097 - 2,5-dimethylphenyl isocyanate

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ChEBI Name 2,5-dimethylphenyl isocyanate
ChEBI ID CHEBI:60097
Definition An isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C9H9NO
Net Charge 0
Average Mass 147.17390
Monoisotopic Mass 147.06841
InChI InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3
InChIKey SOXVXJQIQVOCAY-UHFFFAOYSA-N
SMILES Cc1ccc(C)c(c1)N=C=O
Roles Classification
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2,5-dimethylphenyl isocyanate (CHEBI:60097) has role hapten (CHEBI:59174)
2,5-dimethylphenyl isocyanate (CHEBI:60097) is a isocyanates (CHEBI:53212)
IUPAC Name
2-isocyanato-1,4-dimethylbenzene
Synonyms Sources
2,5-dimethyl phenylisocyanate ChEBI
2,5-dimethylphenylisocyanate ChEBI
Registry Numbers Types Sources
1100841 Beilstein Registry Number Beilstein
1100841 Reaxys Registry Number Reaxys
40397-98-6 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11708910 PubMed citation Europe PMC
20568997 PubMed citation Europe PMC
21878336 PubMed citation Europe PMC
23441814 PubMed citation Europe PMC
Last Modified
05 September 2017