CHEBI:30802 - isophthalic acid

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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.
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Formula C8H6O4
Net Charge 0
Average Mass 166.13084
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 )
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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
Database Links 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 Waiting for Citations Type Source
24101250 PubMed citation CiteXplore
Last Modified
21 May 2014