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CHEBI:64463 - 4-isothiocyanatobenzoate

ChEBI IDCHEBI:64463
ChEBI Name4-isothiocyanatobenzoate
Stars
DefinitionThe benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid
Last Modified1 May 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC8H4NO2S
Net Charge-1
Average Mass178.192
Monoisotopic Mass177.99682
SMILESO=C([O-])c1ccc(N=C=S)cc1
InChIInChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)/p-1
InChIKeyRBEFRYQKJYMLCC-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
4-isothiocyanatobenzoate (CHEBI:64463) is a benzoates (CHEBI:22718)
4-isothiocyanatobenzoate (CHEBI:64463) is conjugate base of 4-isothiocyanatobenzoic acid (CHEBI:64464)
Incoming Relation(s)
4-isothiocyanatobenzoic acid (CHEBI:64464) is conjugate acid of 4-isothiocyanatobenzoate (CHEBI:64463)
IUPAC Name 
4-isothiocyanatobenzoate
Synonym  Source
p-NCS-benzoateChEBI
Citations