Methyl Difluoroacetate - ≥97%(GC) , CAS No.433-53-4

CAS: 433-53-4 Cat. No.: M158796 Molecular Weight: 110.06 Beilstein Registry Number: 2(3)425 EC Number: 207-089-7

GRADE & PURITY ≥97%(GC)

Synonyms

Difluoroacetic Acid Methyl Ester

Storage

Room temperature

Shipped In

Normal

Overview

The gas-phase reactions of Cl atoms with methyl difluoroacetate have been investigated at 296 ± 2K and atmospheric pressure of synthetic air.

Specifications

Synonyms

Difluoroacetic Acid Methyl Ester

Specifications & Purity

≥97%(GC)

Application

Methyl difluoroacetate has been used: to compose the electrolyte for Lithium ion cells, also showed good inhibition of aluminum cathode current collector corrosion as electrolyte solvent for improvement of thermal stability in lithium-ion batteries

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488185659
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185659
• Canonical Smiles: COC(=O)C(F)F
• IUPAC Name: methyl 2,2-difluoroacetate
• InChIKey: CSSYKHYGURSRAZ-UHFFFAOYSA-N
• INCHI: 1S/C3H4F2O2/c1-7-3(6)2(4)5/h2H,1H3
• Isomeric SMILES: COC(=O)C(F)F
• WGK Germany: 3
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 110.06
• Beilstein: 2(3)425
• Reaxy-Rn: 1747534
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747534&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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

• Solubility: Slightly soluble in water.
• Refractive Index: 1.334
• Flash Point(°F): 73.4 °F
• Flash Point(°C): 23 °C
• Boil Point(°C): 85-86 °C
• Molecular Weight: 110.060 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 110.018 Da
• Monoisotopic Mass: 110.018 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 71.300
• 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