CHEBI:30802 - isophthalic acid

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name isophthalic acid ChEBI ID CHEBI:30802 Definition A benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. 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 Wikipedia License Read full article at Wikipedia Formula C8H6O4 Net Charge 0 Average Mass 166.13084 Monoisotopic Mass 166.02661 InChI InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12) InChIKey QQVIHTHCMHWDBS-UHFFFAOYSA-N SMILES OC(=O)c1cccc(c1)C(O)=O Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) View more via ChEBI Ontology ChEBI Ontology Outgoing isophthalic acid (CHEBI:30802) is a benzenedicarboxylic acid (CHEBI:26094) isophthalic acid (CHEBI:30802) is conjugate acid of isophthalate(1−) (CHEBI:30804) Incoming 2-hydroxyisophthalic acid (CHEBI:19643) has functional parent isophthalic acid (CHEBI:30802) isophthalamide (CHEBI:38801) has functional parent isophthalic acid (CHEBI:30802) isophthalonitrile (CHEBI:38218) has functional parent isophthalic acid (CHEBI:30802) isophthalate(1−) (CHEBI:30804) is conjugate base of isophthalic acid (CHEBI:30802) IUPAC Name benzene-1,3-dicarboxylic acid Synonyms Sources IPA NIST Chemistry WebBook m-benzenedicarboxylic acid NIST Chemistry WebBook meta-benzenedicarboxylic acid ChEBI Manual Xrefs Databases CPD0-1267 MetaCyc Isophthalic_acid Wikipedia View more database links Registry Numbers Types Sources 121-91-5 CAS Registry Number ChemIDplus 121-91-5 CAS Registry Number NIST Chemistry WebBook 1909332 Beilstein Registry Number Beilstein 1909332 Reaxys Registry Number Reaxys 27618 Gmelin Registry Number Gmelin Citation Type Source 24101250 PubMed citation Europe PMC Last Modified 21 May 2014