4,4'-Oxydiphthalic acid - ≥98% , CAS No.7717-76-2

CAS: 7717-76-2 Cat. No.: O694806 Molecular Weight: 346.24 EC Number: 972-300-8

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1OC2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: 4-(3,4-dicarboxyphenoxy)phthalic acid
• InChIKey: AIVVXPSKEVWKMY-UHFFFAOYSA-N
• INCHI: 1S/C16H10O9/c17-13(18)9-3-1-7(5-11(9)15(21)22)25-8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
• Isomeric SMILES: C1=CC(=C(C=C1OC2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• Molecular Weight: 346.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Tetracarboxylic acids and derivatives Diarylethers Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Tetracarboxylic acid or derivatives - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

• Melt Point(°C): 232 °C
• Molecular Weight: 346.240 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 346.032 Da
• Monoisotopic Mass: 346.032 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 510.000
• 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