2'-Carboxy-2,2,2,-trifluoroacetophenone - ≥95% , CAS No.203124-56-5

CAS: 203124-56-5 Cat. No.: C1050940 Fórmula: C₉H₅F₃O₃ Peso molecular: 218.13 Número CE: 870-756-1 PubChem CID: 24726823

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1=CC=C(C(=C1)C(=O)C(F)(F)F)C(=O)O
• IUPAC Name: 2-(2,2,2-trifluoroacetyl)benzoic acid
• InChIKey: GEHWIGQIDDOODZ-UHFFFAOYSA-N
• INCHI: 1S/C9H5F3O3/c10-9(11,12)7(13)5-3-1-2-4-6(5)8(14)15/h1-4H,(H,14,15)
• SMILES isoméricas: C1=CC=C(C(=C1)C(=O)C(F)(F)F)C(=O)O
• PubChem CID: 24726823
• Peso molecular: 218.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoic acids Benzoyl derivatives Aryl alkyl ketones Alpha-haloketones Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aryl alkyl ketone - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Propriedades químicas e físicas

• Peso molecular: 218.130 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 218.019 Da
• Monoisotopic Mass: 218.019 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 272.000
• 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