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CHEBI:53806 - phenyl isocyanate

Default Structure
ChEBI IDCHEBI:53806
ChEBI Namephenyl isocyanate
Stars
DefinitionAn isocyanate composed of a benzene ring bearing a single isocyanato substituent.
Last Modified12 March 2019
Submitterzjosephs
DownloadsMolfile
FormulaC7H5NO
Net Charge0
Average Mass119.123
Monoisotopic Mass119.03711
SMILESO=C=Nc1ccccc1
InChIInChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKeyDGTNSSLYPYDJGL-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
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.
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
ChEBI Ontology
Outgoing Relation(s)
phenyl isocyanate (CHEBI:53806) has role allergen (CHEBI:50904)
phenyl isocyanate (CHEBI:53806) has role hapten (CHEBI:59174)
phenyl isocyanate (CHEBI:53806) is a benzenes (CHEBI:22712)
phenyl isocyanate (CHEBI:53806) is a isocyanates (CHEBI:53212)
IUPAC Name 
isocyanatobenzene
Synonyms  Source
CarbanilChemIDplus
Isocyanic acid, phenyl esterChemIDplus
PhenylcarbimideChemIDplus
Phenyl carbonimideChemIDplus
Phenyl isocyanateChEBI
PhNCOChEBI
Manual XrefsDatabases
PhenylisocyanateWikipedia
Registry NumbersSources
Reaxys:471391Reaxys
CAS:103-71-9NIST Chemistry WebBook
CAS:103-71-9ChemIDplus
Citations