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InChI=1S/CH4O/c1-2/h2H,1H3
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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.
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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
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