Trimellitic acid - ≥98% , CAS No.528-44-9

CAS: 528-44-9 Cat. No.: T106300 Molecular Weight: 210.14 Beilstein Registry Number: 2214815 EC Number: 208-432-3 PubChem CID: 10708

GRADE & PURITY ≥98%

Synonyms

Z203045298 | TRIMELLITIC ACID [MI] | AS-17898 | Tox21_201939 | InChI=1/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15 | TRIMELLITIC ACID | A7713 | Benzene-1,2,4-tricarboxylic acid | CAS-528-44-9 | CCG-245088 | NCGC00256331-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z203045298 | TRIMELLITIC ACID [MI] | AS-17898 | Tox21_201939 | InChI=1/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H, (H, 10, 11)(H, 12, 13)(H, 14, 15 | TRIMELLITIC ACID | A7713 | Benzene-1, 2, 4-tricarboxylic acid | CAS-528-44-9 | CCG-245088 | NCGC00256331-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181169
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181169
• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: benzene-1,2,4-tricarboxylic acid
• InChIKey: ARCGXLSVLAOJQL-UHFFFAOYSA-N
• INCHI: 1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O
• WGK Germany: 2
• RTECS: DC1980000
• PubChem CID: 10708
• Molecular Weight: 210.14
• Beilstein: 2214815
• Reaxy-Rn: 2214815

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tricarboxylic 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• External Descriptors: tricarboxylic acid

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 229-231°C
• Molecular Weight: 210.140 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 210.016 Da
• Monoisotopic Mass: 210.016 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 297.000
• 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

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