3,3,3-Trifluoropropyl prop-2-enoate , CAS No.65605-70-1

CAS: 65605-70-1 Cat. No.: T930288 EC Number: 689-782-8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CC(=O)OCCC(F)(F)F
• IUPAC Name: 3,3,3-trifluoropropyl prop-2-enoate
• InChIKey: NWBWGFFZPIVONT-UHFFFAOYSA-N
• INCHI: 1S/C6H7F3O2/c1-2-5(10)11-4-3-6(7,8)9/h2H,1,3-4H2
• Isomeric SMILES: C=CC(=O)OCCC(F)(F)F
• Alternate CAS: 65605-70-1,65605-73-4

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 acid esters
• Alternative Parents: Enoate esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - 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 acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).
• 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: 168.110 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 168.04 Da
• Monoisotopic Mass: 168.04 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 150.000
• 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. Guangying Qi, Yuhao Xiao, Peipei Zhang, Xin Cui, Hua Wang, Luoxin Wang, Qingquan Tang.  (2025)  A UV-curable photothermal superhydrophobic coating for efficient anti/de-icing and electricity generation.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2025.109558]