CHEBI:85426 - 3-phenylpropionitrile

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ChEBI Name 3-phenylpropionitrile ChEBI ID CHEBI:85426 Definition A nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group. Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C9H9N Net Charge 0 Average Mass 131.17450 Monoisotopic Mass 131.07350 InChI InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 InChIKey ACRWYXSKEHUQDB-UHFFFAOYSA-N SMILES N#CCCc1ccccc1 Metabolite of Species Details Brassica rapa (NCBI:txid3711) Found in aerial part (BTO:0001658). See: PubMed ChEBI Ontology Outgoing 3-phenylpropionitrile (CHEBI:85426) has functional parent acetonitrile (CHEBI:38472) 3-phenylpropionitrile (CHEBI:85426) is a benzenes (CHEBI:22712) 3-phenylpropionitrile (CHEBI:85426) is a nitrile (CHEBI:18379) Incoming 3-hydroxy-3-phenylpropionitrile (CHEBI:189864) has functional parent 3-phenylpropionitrile (CHEBI:85426) IUPAC Name 3-phenylpropanenitrile Synonyms Sources (2-cyanoethyl)benzene ChemIDplus 1-phenyl-2-cyanoethane NIST Chemistry WebBook 2-phenylethyl cyanide NIST Chemistry WebBook 3-phenylpropiononitrile NIST Chemistry WebBook benzenepropanenitrile ChemIDplus benzenepropionitrile NIST Chemistry WebBook β-phenyl propionitrile NIST Chemistry WebBook β-phenylethyl cyanide NIST Chemistry WebBook hydrocinnamique nitrile ChemIDplus hydrocinnamonitrile NIST Chemistry WebBook phenylpropanonitrile UniProt phenylpropionitrile NIST Chemistry WebBook Registry Numbers Types Sources 636348 Reaxys Registry Number Reaxys 645-59-0 CAS Registry Number ChemIDplus 645-59-0 CAS Registry Number NIST Chemistry WebBook Citations Types Sources 11826962 PubMed citation Europe PMC 19637256 PubMed citation Europe PMC 19849791 PubMed citation SUBMITTER 22698371 PubMed citation Europe PMC 24264910 PubMed citation Europe PMC 24919480 PubMed citation Europe PMC Last Modified 28 March 2022