3'-Carboethoxy-3-(4-fluorophenyl)propiophenone , CAS No.898768-02-0

CAS: 898768-02-0 Cat. No.: C947529 Fórmula: C₁₈H₁₇FO₃ Peso molecular: 300.329 PubChem CID: 24726177

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C1=CC=CC(=C1)C(=O)CCC2=CC=C(C=C2)F

IUPAC Name

ethyl 3-[3-(4-fluorophenyl)propanoyl]benzoate

InChIKey

PFBKANGVSMQRBD-UHFFFAOYSA-N

INCHI

1S/C18H17FO3/c1-2-22-18(21)15-5-3-4-14(12-15)17(20)11-8-13-6-9-16(19)10-7-13/h3-7,9-10,12H,2,8,11H2,1H3

SMILES isoméricas

CCOC(=O)C1=CC=CC(=C1)C(=O)CCC2=CC=C(C=C2)F

PubChem CID

24726177

Peso molecular

300.329

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Benzoic acid esters Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Carboxylic acid esters Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Benzoate ester - Benzoic acid or derivatives - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl fluoride - Benzenoid - Aryl halide - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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: 300.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 300.116 Da
• Monoisotopic Mass: 300.116 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 375.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 898768-02-0, the molecular formula is C18H17FO3, and the molecular weight is 300.329 g/mol. InChIKey PFBKANGVSMQRBD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.