1,2,3,5-Benzene-tetracarboxylic acid - ≥95% , CAS No.479-47-0

CAS: 479-47-0 Cat. No.: B959245 Molecular Weight: 254.150

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: benzene-1,2,3,5-tetracarboxylic acid
• InChIKey: NHDLVKOYPQPGNT-UHFFFAOYSA-N
• INCHI: 1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)5(2-3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
• Molecular Weight: 254.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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: 254.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 254.006 Da
• Monoisotopic Mass: 254.006 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 377.000
• 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

References

1. Jihong Chen, Xiaoyu Dong, Dali Zhuo, Jiayuan Tang, Xiaoli Xiong, Hong Luo, Zhirong Zou.  (2025)  A series of silver-based metal organic frameworks for colorimetric analysis of As(III) and S2-: Reaction mechanisms and applications for on-site analysis.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.113675]