1-Acetoxy-1，2-benziodoxol-3-(1H)-one - ≥97% , CAS No.1829-26-1

CAS: 1829-26-1 Cat. No.: A709522 Molecular Weight: 306.05 EC Number: 828-600-5 PubChem CID: 5231155

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)OI1C2=CC=CC=C2C(=O)O1
• IUPAC Name: (3-oxo-1λ3,2-benziodoxol-1-yl) acetate
• InChIKey: XPGGCSZYAKTCKR-UHFFFAOYSA-N
• INCHI: 1S/C9H7IO4/c1-6(11)13-10-8-5-3-2-4-7(8)9(12)14-10/h2-5H,1H3
• Isomeric SMILES: CC(=O)OI1C2=CC=CC=C2C(=O)O1
• PubChem CID: 5231155
• Molecular Weight: 306.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl iodides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl iodides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl iodides
• Alternative Parents: Dicarboxylic acids and derivatives Benzenoids Acetate salts Oxacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Dicarboxylic acid or derivatives - Aryl iodide - Acetate salt - Carboxylic acid salt - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl iodides. These are organic compounds containing the acyl iodide functional group.
• 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: 306.050 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 305.939 Da
• Monoisotopic Mass: 305.939 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 266.000
• 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