Ethynylbiphenyl-3,3',5,5'-tetracarboxylic acid - ≥98% , CAS No.957014-38-9

CAS: 957014-38-9 Cat. No.: B301000 Molecular Weight: 354.27

GRADE & PURITY ≥98%

Synonyms

5,5'-(Ethyne-1,2-diyl)diisophthalic acid；1,1′-Ethynebenzene-3,3′,5,5′-tetracarboxylic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5, 5'-(Ethyne-1, 2-diyl)diisophthalic acid；1, 1′-Ethynebenzene-3, 3′, 5, 5′-tetracarboxylic acid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1C(=O)O)C(=O)O)C#CC2=CC(=CC(=C2)C(=O)O)C(=O)O
• IUPAC Name: 5-[2-(3,5-dicarboxyphenyl)ethynyl]benzene-1,3-dicarboxylic acid
• InChIKey: YFRIPYPPJIRELM-UHFFFAOYSA-N
• INCHI: 1S/C18H10O8/c19-15(20)11-3-9(4-12(7-11)16(21)22)1-2-10-5-13(17(23)24)8-14(6-10)18(25)26/h3-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
• Isomeric SMILES: C1=C(C=C(C=C1C(=O)O)C(=O)O)C#CC2=CC(=CC(=C2)C(=O)O)C(=O)O
• Molecular Weight: 354.27
• Reaxy-Rn: 11288076
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11288076&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 M-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: M-phthalic acid and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Benzoic acid - Benzoyl - 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 m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
• 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: 354.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 354.038 Da
• Monoisotopic Mass: 354.038 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 571.000
• 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