1,1 ′: 4 ′,1 ″ terphenyl-3,3 ″,5,5 ″ -tetracarboxylic acid - ≥98% , CAS No.921619-89-8

CAS: 921619-89-8 Cat. No.: B300978 Molecular Weight: 406.34 EC Number: 687-068-0

GRADE & PURITY ≥98%

Synonyms

DTXSID80677375 | E81312 | [1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylicacid | 5-[4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid | CHEBI:188798 | [1,1':4',1']Terphenyl- 3,3',5,5'-tetracarboxylic acid, contains up to 2 equivalents of DMF

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID80677375 | E81312 | [1, 1':4', 1''-terphenyl]-3, 3'', 5, 5''-tetracarboxylicacid | 5-[4-(3, 5-dicarboxyphenyl)phenyl]benzene-1, 3-dicarboxylic acid | CHEBI:188798 | [1, 1':4', 1']Terphenyl- 3, 3', 5, 5'-tetracarboxylic acid, contains up to 2 equivalents of DMF

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770876
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770876
• Canonical Smiles: C1=CC(=CC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC(=C3)C(=O)O)C(=O)O
• IUPAC Name: 5-[4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
• InChIKey: HQCSLVYEWMDWIZ-UHFFFAOYSA-N
• INCHI: 1S/C22H14O8/c23-19(24)15-5-13(6-16(9-15)20(25)26)11-1-2-12(4-3-11)14-7-17(21(27)28)10-18(8-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC(=C3)C(=O)O)C(=O)O
• Molecular Weight: 406.34
• Reaxy-Rn: 10725720
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10725720&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Terphenyls
• Intermediate Tree Nodes: Not available
• Direct Parent: P-terphenyls
• Alternative Parents: M-phthalic acid and derivatives Biphenyls and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-terphenyl - Meta_phthalic_acid - Biphenyl - Benzoic acid - Benzoic acid or derivatives - 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 p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.
• 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: 406.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 406.069 Da
• Monoisotopic Mass: 406.069 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 579.000
• 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