1-Trifluoromethyl-1,2-benziodoxol-3-(1H)-one - ≥97% , CAS No.887144-94-7

CAS: 887144-94-7 Cat. No.: T189226 Molecular Weight: 316.02 EC Number: 688-223-5 PubChem CID: 24850981

GRADE & PURITY ≥97%

Synonyms

DHY074A7WG | Togni's reagents carbonyl compound [MI] | FT-0603356 | FT-0685225 | EN300-136055 | MFCD18800706 | 1-Trifluoromethyl-1,2-benziodoxol-3-(1H)-one | 1-Trifluoromethyl-1,2-benziodoxol-3(1H)-one | 1-(trifluoromethyl)-1,2-benziodoxol-3-(1H)-one | 1-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Electrophilic trifluoromethylating reagent has shown to be one of the more robust trifluoromethylation reagents on the market. However, a recent report has showed this product to have potential dangerous self-reactivity neat.We now offer a less self-reactive material mixed down in Celatom®, a silica-based adsorbent, which significantly reduces self-reactivity allowing for safer shipping and storage.

Specifications

Synonyms

DHY074A7WG | Togni's reagents carbonyl compound [MI] | FT-0603356 | FT-0685225 | EN300-136055 | MFCD18800706 | 1-Trifluoromethyl-1, 2-benziodoxol-3-(1H)-one | 1-Trifluoromethyl-1, 2-benziodoxol-3(1H)-one | 1-(trifluoromethyl)-1, 2-benziodoxol-3-(1H)-one | 1-

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)OI2C(F)(F)F
• IUPAC Name: 1-(trifluoromethyl)-1λ3,2-benziodoxol-3-one
• InChIKey: XHEOXSQMBWJOKP-UHFFFAOYSA-N
• INCHI: 1S/C8H4F3IO2/c9-8(10,11)12-6-4-2-1-3-5(6)7(13)14-12/h1-4H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)OI2C(F)(F)F
• PubChem CID: 24850981
• Molecular Weight: 316.02

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 Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Halomethanes Alkyl iodides Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl iodide - Benzenoid - Carboxylic acid salt - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Halomethane - Organooxygen compound - Organoiodide - Organofluoride - Alkyl halide - Organic oxide - Alkyl fluoride - Organic oxygen compound - Organic salt - Alkyl iodide - Hydrocarbon derivative - 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: Heat sensitive；Air and moisture sensitive
• Molecular Weight: 316.020 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 315.921 Da
• Monoisotopic Mass: 315.921 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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