Methyl 3,3-difluoroacrylate - ≥97% , CAS No.406-05-3

CAS: 406-05-3 Cat. No.: M1039308 Molecular Weight: 122.07 EC Number: 816-374-0 PubChem CID: 12698018

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C=C(F)F
• IUPAC Name: methyl 3,3-difluoroprop-2-enoate
• InChIKey: WBCCJQXKXZNHFB-UHFFFAOYSA-N
• INCHI: 1S/C4H4F2O2/c1-8-4(7)2-3(5)6/h2H,1H3
• Isomeric SMILES: COC(=O)C=C(F)F
• PubChem CID: 12698018
• Molecular Weight: 122.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Acrylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Acrylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acrylic acids and derivatives
• Alternative Parents: Vinylogous halides Methyl esters Enoate esters Ketene acetals Vinyl fluorides Monocarboxylic acids and derivatives Fluoroalkenes Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acrylic acid or derivatives - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous halide - Carboxylic acid ester - Ketene acetal or derivatives - Monocarboxylic acid or derivatives - Vinyl fluoride - Vinyl halide - Fluoroalkene - Haloalkene - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
• 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

• Molecular Weight: 122.070 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 122.018 Da
• Monoisotopic Mass: 122.018 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 115.000
• 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