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CHEBI:85103 - phenyl isothiocyanate

ChEBI IDCHEBI:85103
ChEBI Namephenyl isothiocyanate
Stars
DefinitionAn isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation.
Last Modified13 September 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC7H5NS
Net Charge0
Average Mass135.191
Monoisotopic Mass135.01427
SMILESS=C=Nc1ccccc1
InChIInChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKeyQKFJKGMPGYROCL-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
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.
Application:
reagent  A substance used in a chemical reaction to detect, measure, examine, or produce other substances.
ChEBI Ontology
Outgoing Relation(s)
phenyl isothiocyanate (CHEBI:85103) has role allergen (CHEBI:50904)
phenyl isothiocyanate (CHEBI:85103) has role reagent (CHEBI:33893)
phenyl isothiocyanate (CHEBI:85103) is a isothiocyanate (CHEBI:52221)
IUPAC Name 
isothiocyanatobenzene
Synonyms  Source
PITCChEBI
Phenyl mustard oilChemIDplus
PhenylsenfoelChemIDplus
Isothiocyanic acid phenyl esterChemIDplus
Benzene-1-isothiocyanateChemIDplus
Manual XrefsDatabases
Phenyl_isothiocyanateWikipedia
Registry NumbersSources
Reaxys:471392Reaxys
CAS:103-72-0ChemIDplus
CAS:103-72-0NIST Chemistry WebBook
Citations