Methyl Fluorosulfonyldifluoroacetate - ≥97% , CAS No.680-15-9

CAS: 680-15-9 Cat. No.: M111429 Molecular Weight: 192.11 Beilstein Registry Number: 1812896 EC Number: 629-185-1

GRADE & PURITY ≥97%

Synonyms

Methyl difluoro(fluorosulfonyl)acetate | methyl (fluorosulfonyl)difluoroacetate | DIFLUORO(FLUOROSULFONYL)ACETIC ACID METHYL ESTER

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Methyl Fluorosulfonyldifluoroacetate is used for the trifluoromethylation of alkyl halides.

Methyl 2,2-difluoro-2-(fluorosulfonyl)acetate is a useful reagent for the trifluoromethylation of alkyl halides. It is also broadly applicable reagent for perfluoroalkylations for aryl iodides and bromides

Specifications

Synonyms

Methyl difluoro(fluorosulfonyl)acetate | methyl (fluorosulfonyl)difluoroacetate | DIFLUORO(FLUOROSULFONYL)ACETIC ACID METHYL ESTER

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: COC(=O)C(F)(F)S(=O)(=O)F
• IUPAC Name: methyl 2,2-difluoro-2-fluorosulfonylacetate
• InChIKey: GQJCAQADCPTHKN-UHFFFAOYSA-N
• INCHI: 1S/C3H3F3O4S/c1-10-2(7)3(4,5)11(6,8)9/h1H3
• Isomeric SMILES: COC(=O)C(F)(F)S(=O)(=O)F
• WGK Germany: 3
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 192.11
• Beilstein: 1812896
• Reaxy-Rn: 1812896
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1812896&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Sulfonyl halides
      • Subclass Sulfonyl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Sulfonyl halides
• Subclass: Sulfonyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyl fluorides
• Alternative Parents: Sulfonyls Organosulfonic acids and derivatives Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Sulfonyl - Sulfonyl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organofluoride - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonyl fluorides. These are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a fluorine atom.
• 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: Moisture sensitive
• Refractive Index: 1.351
• Flash Point(°F): 116.6 °F
• Flash Point(°C): 47 °C
• Boil Point(°C): 118°C
• Molecular Weight: 192.120 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 191.97 Da
• Monoisotopic Mass: 191.97 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 250.000
• 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

References

1. Weihao Wang, Qiao Luo, Liangjun Zhou, Xuanyuan Liao, Hao Yu, Li Ma, Yaowen Xu, Qingfei Meng, Yuyang Qi, Yuejiao Chen, Libao Chen, Weifeng Wei.  (2025)  Competitive ion-molecule-coordinated interactions for high-voltage and high-rate lithium batteries under ultra-wide temperature.  Science Bulletin,      [PMID:40253293] [10.1016/j.scib.2025.04.011]