2-Iodylbenzoic Acid - Isomer mixture, ≥98% , CAS No.64297-64-9

CAS: 64297-64-9 Cat. No.: I695502 Molecular Weight: 280.02 EC Number: 264-773-8 PubChem CID: 108794

GRADE & PURITY Isomer mixture, ≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

Isomer mixture, ≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Grade

Isomer mixture

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)I(=O)=O
• IUPAC Name: 2-iodylbenzoic acid
• InChIKey: FIYYMXYOBLWYQO-UHFFFAOYSA-N
• INCHI: 1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)I(=O)=O
• Alternate CAS: 64297-64-9
• PubChem CID: 108794
• MeSH Entry Terms: 2-iodoxybenzoic acid;2-iodylbenzoate;benziodoxole;IBX cpd;o-iodoxybenzoic acid;ortho-iodoxybenzoic acid
• Molecular Weight: 280.02

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: 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Iodobenzenes Aryl iodides Monocarboxylic acids and derivatives Idoso compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Iodoso compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organooxygen compound - Organoiodide - Hydrocarbon derivative - 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: organoiodine compound - benzoic acids

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

• Sensitivity: Light sensitive；Moisture sensitive
• Melt Point(°C): 250°C
• Molecular Weight: 280.020 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 279.923 Da
• Monoisotopic Mass: 279.923 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 232.000
• 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