GRADE & PURITY ≥99%

Synonyms

A897506 | GI30ZOC0OO | disodium benzene-1,4-dicarboxylate | DTXSID50143097 | SODIUMTEREPHTHALATE | AKOS025293931 | disodium;terephthalate | Terephthalic acid, disodium salt | Terephthalic acid disodium salt | EINECS 233-075-5 | Disodium terephthalate | AS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A897506 | GI30ZOC0OO | disodium benzene-1, 4-dicarboxylate | DTXSID50143097 | SODIUMTEREPHTHALATE | AKOS025293931 | disodium;terephthalate | Terephthalic acid, disodium salt | Terephthalic acid disodium salt | EINECS 233-075-5 | Disodium terephthalate | AS

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488186081
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186081
• Canonical Smiles: C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;terephthalate
• InChIKey: VIQSRHWJEKERKR-UHFFFAOYSA-L
• INCHI: 1S/C8H6O4.2Na/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2
• Isomeric SMILES: C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[Na+].[Na+]
• RTECS: WZ1400000
• Molecular Weight: 210.1
• Beilstein: 9(3)4250
• Reaxy-Rn: 4166093
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4166093&ln=

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: Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid salts Carboxylic acids Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid salt - Organic alkali metal salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - 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

• Solubility: Soluble in water.
• Molecular Weight: 210.090 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 209.99 Da
• Monoisotopic Mass: 209.99 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 158.000
• 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: 3

XLogP3

References

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