Ethyl 5-trifluoroacetyl-2-furanoate , CAS No.898787-41-2

CAS: 898787-41-2 Cat. No.: E1014394 Molecular Weight: 236.146 PubChem CID: 24726844

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=C(O1)C(=O)C(F)(F)F
• IUPAC Name: ethyl 5-(2,2,2-trifluoroacetyl)furan-2-carboxylate
• InChIKey: NCAOGPVUVXZUCU-UHFFFAOYSA-N
• INCHI: 1S/C9H7F3O4/c1-2-15-8(14)6-4-3-5(16-6)7(13)9(10,11)12/h3-4H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC=C(O1)C(=O)C(F)(F)F
• PubChem CID: 24726844
• Molecular Weight: 236.146

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid esters
• Alternative Parents: Aryl alkyl ketones Heteroaromatic compounds Alpha-haloketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - Aryl alkyl ketone - Aryl ketone - Alpha-haloketone - Heteroaromatic compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Aldehyde - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic 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: 236.140 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 236.03 Da
• Monoisotopic Mass: 236.03 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 287.000
• 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