Trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate (TFDA) - ≥90% , CAS No.120801-75-4

CAS: 120801-75-4 Cat. No.: T122938 Molecular Weight: 250.27 EC Number: 670-657-1 PubChem CID: 2778022

GRADE & PURITY ≥90%

Synonyms

TFDA | trimethylsilyl 2-fluorosulfonyl-2,2-difluoroacetate | AKOS005063314 | trimethylsilyl difluoro(fluorosulphonyl)acetate | J-525113 | EN300-51162 | Trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate | DTXSID40380752 | trimethylsilyl 2,2-difluoro-2-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Fluoroalkylating agent.

Specifications

Synonyms

TFDA | trimethylsilyl 2-fluorosulfonyl-2, 2-difluoroacetate | AKOS005063314 | trimethylsilyl difluoro(fluorosulphonyl)acetate | J-525113 | EN300-51162 | Trimethylsilyl 2, 2-difluoro-2-(fluorosulfonyl)acetate | DTXSID40380752 | trimethylsilyl 2, 2-difluoro-2-

Specifications & Purity

≥90%

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

≥90%

Names and Identifiers

• Canonical Smiles: C[Si](C)(C)OC(=O)C(F)(F)S(=O)(=O)F
• IUPAC Name: trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate
• InChIKey: XHVSCKNABCCCAC-UHFFFAOYSA-N
• INCHI: 1S/C5H9F3O4SSi/c1-14(2,3)12-4(9)5(6,7)13(8,10)11/h1-3H3
• Isomeric SMILES: C[Si](C)(C)OC(=O)C(F)(F)S(=O)(=O)F
• WGK Germany: 3
• PubChem CID: 2778022
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 250.27
• Reaxy-Rn: 6400119

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organosilicon compounds

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organosilicon compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Trimethylsilyl esters
• Alternative Parents: Trialkylheterosilanes Sulfonyls Sulfonyl fluorides Organosulfonic acids and derivatives Alpha-halocarboxylic acid derivatives Carboxylic acid salts Organic metalloid salts Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trimethylsilyl ester - Alpha-halocarboxylic acid derivative - Trialkylheterosilane - Alpha-halocarboxylic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl fluoride - Sulfonyl - Sulfonyl halide - Carboxylic acid salt - Organoheterosilane - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic metalloid salt - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic oxide - Alkyl fluoride - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trimethylsilyl esters. These are organoheterosilanes, bearing a silicon atom that is linked to three methyl groups and is O-esterified.
• 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

• Solubility: Reacts with water.
• Sensitivity: Moisture sensitive；Heat sensitive
• Refractive Index: 1.367
• Flash Point(°F): 78.8 °F
• Flash Point(°C): 26°C(79°F)
• Boil Point(°C): 156°C
• Molecular Weight: 250.270 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 249.994 Da
• Monoisotopic Mass: 249.994 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 326.000
• 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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