2，6-Dihydroxyterephthalic acid - ≥95% , CAS No.69660-39-5

CAS: 69660-39-5 Cat. No.: D770941 Molecular Weight: 198.13 PubChem CID: 2778199

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1O)C(=O)O)O)C(=O)O
• IUPAC Name: 2,6-dihydroxyterephthalic acid
• InChIKey: YNIWBQWSPPNHRN-UHFFFAOYSA-N
• INCHI: 1S/C8H6O6/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)
• Isomeric SMILES: C1=C(C=C(C(=C1O)C(=O)O)O)C(=O)O
• PubChem CID: 2778199
• Molecular Weight: 198.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid and derivatives
• Alternative Parents: Salicylic acids Benzoic acids Resorcinols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Hydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Benzoic acid - Benzoyl - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• External Descriptors: Not available

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: 1.700
• 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: 238.000
• 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