ethyl (2Z)-2-bromo-4,4,4-trifluorobut-2-enoate - ≥95% , CAS No.136264-28-3

CAS: 136264-28-3 Cat. No.: E1050820 Molecular Weight: 247.02 EC Number: 871-045-9 PubChem CID: 19884326

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CC(F)(F)F)Br
• IUPAC Name: ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate
• InChIKey: PQHJSEFAYJGCNJ-ARJAWSKDSA-N
• INCHI: 1S/C6H6BrF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3/b4-3-
• Isomeric SMILES: CCOC(=O)/C(=C/C(F)(F)F)/Br
• PubChem CID: 19884326
• Molecular Weight: 247.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Enoate esters Alpha-halocarboxylic acid derivatives Vinyl bromides Monocarboxylic acids and derivatives Bromoalkenes Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Bromoalkene - Haloalkene - Vinyl halide - Vinyl bromide - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organobromide - Organofluoride - Organooxygen 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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: 2.700
• 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