1-[(Trimethylsilyl)ethynyl]-1,2-benziodoxol-3(1H)-one - ≥95% , CAS No.181934-29-2

CAS: 181934-29-2 Cat. No.: T161694 Molecular Weight: 344.22 EC Number: 833-835-1 PubChem CID: 10641155

GRADE & PURITY ≥95%

Synonyms

T71964 | 1-((Trimethylsilyl)ethynyl)-1l3-benzo[d][1,2]iodaoxol-3(1H)-one | 1-[(Trimethylsilyl)ethynyl]-1,2-benziodoxol-3(1H)-one | T3272 | SY056203 | 1-[2-(trimethylsilyl)ethynyl]-3H-1,2-benziodaoxol-3-one | 1-(2-trimethylsilylethynyl)-1lambda3,2-benziodo

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

T71964 | 1-((Trimethylsilyl)ethynyl)-1l3-benzo[d][1, 2]iodaoxol-3(1H)-one | 1-[(Trimethylsilyl)ethynyl]-1, 2-benziodoxol-3(1H)-one | T3272 | SY056203 | 1-[2-(trimethylsilyl)ethynyl]-3H-1, 2-benziodaoxol-3-one | 1-(2-trimethylsilylethynyl)-1lambda3, 2-benziodo

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[Si](C)(C)C#CI1C2=CC=CC=C2C(=O)O1
• IUPAC Name: 1-(2-trimethylsilylethynyl)-1λ3,2-benziodoxol-3-one
• InChIKey: KUCCHAADRXRBFZ-UHFFFAOYSA-N
• INCHI: 1S/C12H13IO2Si/c1-16(2,3)9-8-13-11-7-5-4-6-10(11)12(14)15-13/h4-7H,1-3H3
• Isomeric SMILES: C[Si](C)(C)C#CI1C2=CC=CC=C2C(=O)O1
• PubChem CID: 10641155
• Molecular Weight: 344.22
• Reaxy-Rn: 7707098

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: Benzenoids Trialkylsilanes Carboxylic acid salts Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Haloacetylenes and derivatives Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Aryl iodide - Trialkylsilane - Carboxylic acid salt - Haloacetylene or derivatives - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organosilicon compound - Alkylsilane - Organooxygen compound - Organoiodide - 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

• Sensitivity: light & heat & air sensitive
• Melt Point(°C): 140 °C(dec.)
• Molecular Weight: 344.220 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 343.973 Da
• Monoisotopic Mass: 343.973 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 360.000
• 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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