phenyl isothiocyanate (CHEBI:85103)

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ChEBI Name	phenyl isothiocyanate

ChEBI ID	CHEBI:85103

Definition	An isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C7H5NS

Net Charge

Average Mass

135.18600

Monoisotopic Mass

135.01427

InChI

InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H

InChIKey

QKFJKGMPGYROCL-UHFFFAOYSA-N

SMILES

S=C=Nc1ccccc1

Roles Classification
Biological Role(s):	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(s):	reagent A substance used in a chemical reaction to detect, measure, examine, or produce other substances.

ChEBI Ontology
Outgoing	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	Sources
Benzene-1-isothiocyanate	ChemIDplus
Isothiocyanic acid phenyl ester	ChemIDplus
Phenyl mustard oil	ChemIDplus
Phenylsenfoel	ChemIDplus
PITC	ChEBI

Last Modified

13 September 2017