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CHEBI:60067 - 2-phenylethyl isocyanate

ChEBI IDCHEBI:60067
ChEBI Name2-phenylethyl isocyanate
Stars
DefinitionAn isocyanate having a 2-phenylethyl group attached to the nitrogen.
Last Modified24 August 2017
SubmitterSteve
DownloadsMolfile
FormulaC9H9NO
Net Charge0
Average Mass147.177
Monoisotopic Mass147.06841
SMILESO=C=NCCc1ccccc1
InChIInChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyHACRKYQRZABURO-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-phenylethyl isocyanate (CHEBI:60067) has role hapten (CHEBI:59174)
2-phenylethyl isocyanate (CHEBI:60067) is a isocyanates (CHEBI:53212)
IUPAC Name 
(2-isocyanatoethyl)benzene
Synonyms  Source
phenethyl isocyanateChEBI
Phenylethyl isocyanateChemIDplus
2-PhenylethylisocyanateChEBI
PhenylethylisocyanateChEBI
Registry NumbersSources
Reaxys:1448240Reaxys
CAS:1943-82-4ChemIDplus
Citations