4,5-Dihydroxyphthalic acid - ≥95% , CAS No.63958-66-7

CAS: 63958-66-7 Cat. No.: D1056701 EC Number: 886-264-5 PubChem CID: 45746

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O
• IUPAC Name: 4,5-dihydroxyphthalic acid
• InChIKey: YZBCICVNBHNLTK-UHFFFAOYSA-N
• INCHI: 1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)
• Isomeric SMILES: C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O
• Alternate CAS: 63958-66-7
• PubChem CID: 45746
• MeSH Entry Terms: 4,5-DHPA;4,5-dihydroxyphthalic acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Benzoic acids Catechols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dihydroxybenzoic acid - Hydroxybenzoic acid - Benzoic acid - Catechol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• External Descriptors: benzenedicarboxylic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 198.130 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 198.016 Da
• Monoisotopic Mass: 198.016 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Ying Pan, Ning Wang, Dazhi Liu, Yunyun Dong, Junheng Wang, Dan Ma.  (2025)  Structural and Functional Characterization of a Novel 4,5-Dihydroxyphthalate Decarboxylase for Protocatechuic Acid Biosynthesis.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41222208] [10.1021/acs.jafc.5c10926]