(Z)-3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one - ≥98% , CAS No.5906494

CAS: 5906494 Cat. No.: Z1247516 Molecular Weight: 247.01

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCO/C=C(/C(=O)C(F)(F)F)\Br
• IUPAC Name: (Z)-3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
• InChIKey: ONAMOZNIUGKDIK-ARJAWSKDSA-N
• INCHI: 1S/C6H6BrF3O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3/b4-3-
• Molecular Weight: 247.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Alpha-branched alpha,beta-unsaturated ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Alpha-branched alpha,beta-unsaturated ketones
• Alternative Parents: Vinylogous esters Enones Alpha-haloketones Acryloyl compounds Vinyl bromides Bromoalkenes Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-branched alpha,beta-unsaturated-ketone - Alpha-haloketone - Acryloyl-group - Enone - Vinylogous ester - Ketone - Bromoalkene - Vinyl bromide - Vinyl halide - Haloalkene - Organobromide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organofluoride - Alkyl fluoride - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
• 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: 247.010 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 245.95 Da
• Monoisotopic Mass: 245.95 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1