Ethyl 3,4,5-trifluorobenzoylformate - ≥95% , CAS No.732251-58-0

CAS: 732251-58-0 Cat. No.: E1018500 Molecular Weight: 232.158 PubChem CID: 2758934

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)C1=CC(=C(C(=C1)F)F)F
• IUPAC Name: ethyl 2-oxo-2-(3,4,5-trifluorophenyl)acetate
• InChIKey: DWSPTGFKDHOQNG-UHFFFAOYSA-N
• INCHI: 1S/C10H7F3O3/c1-2-16-10(15)9(14)5-3-6(11)8(13)7(12)4-5/h3-4H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C(=O)C1=CC(=C(C(=C1)F)F)F
• PubChem CID: 2758934
• Molecular Weight: 232.158

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Fluorobenzenes Aryl fluorides Alpha-keto acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl ketone - Benzoyl - Halobenzene - Fluorobenzene - Alpha-keto acid - Aryl fluoride - Aryl halide - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

• Boil Point(°C): 55°C
• Molecular Weight: 232.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 232.035 Da
• Monoisotopic Mass: 232.035 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 270.000
• 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