2，4，6-triiodobenzene-1，3，5-tricarboxylic acid - ≥98% , CAS No.79211-41-9

CAS: 79211-41-9 Cat. No.: T768955 Molecular Weight: 587.83 PubChem CID: 133178

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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

• Canonical Smiles: C1(=C(C(=C(C(=C1I)C(=O)O)I)C(=O)O)I)C(=O)O
• IUPAC Name: 2,4,6-triiodobenzene-1,3,5-tricarboxylic acid
• InChIKey: YLJAKJSGUDBOHG-UHFFFAOYSA-N
• INCHI: 1S/C9H3I3O6/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h(H,13,14)(H,15,16)(H,17,18)
• Isomeric SMILES: C1(=C(C(=C(C(=C1I)C(=O)O)I)C(=O)O)I)C(=O)O
• PubChem CID: 133178
• Molecular Weight: 587.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 4-halobenzoic acids 2-halobenzoic acids Tricarboxylic acids and derivatives Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Iodobenzenes Aryl iodides Vinylogous halides Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Tricarboxylic acid or derivatives - 1-carboxy-2-haloaromatic compound - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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: 587.830 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 587.706 Da
• Monoisotopic Mass: 587.706 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 311.000
• 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