CHEBI:64464 - 4-isothiocyanatobenzoic acid

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ChEBI Name 4-isothiocyanatobenzoic acid ChEBI ID CHEBI:64464 Definition The isothiocyanate formed by substitution of an S=C=N‒ group at the para-position of benzoic acid. Stars This entity has been manually annotated by the ChEBI Team. 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 C8H5NO2S Net Charge 0 Average Mass 179.19600 Monoisotopic Mass 179.00410 InChI InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11) InChIKey RBEFRYQKJYMLCC-UHFFFAOYSA-N SMILES OC(=O)c1ccc(cc1)N=C=S ChEBI Ontology Outgoing 4-isothiocyanatobenzoic acid (CHEBI:64464) has functional parent benzoic acid (CHEBI:30746) 4-isothiocyanatobenzoic acid (CHEBI:64464) is a isothiocyanate (CHEBI:52221) 4-isothiocyanatobenzoic acid (CHEBI:64464) is conjugate acid of 4-isothiocyanatobenzoate (CHEBI:64463) Incoming 4-isothiocyanatobenzoate (CHEBI:64463) is conjugate base of 4-isothiocyanatobenzoic acid (CHEBI:64464) IUPAC Name 4-isothiocyanatobenzoic acid Synonyms Sources 4-carboxyphenyl isothiocyanate ChEBI 4-Icba ChemIDplus Registry Numbers Types Sources 2131-62-6 CAS Registry Number NIST Chemistry WebBook 2131-62-6 CAS Registry Number ChemIDplus 2209004 Reaxys Registry Number Reaxys Last Modified 01 May 2012