2-(2,4-difluorophenyl)-2-oxoethyl acetate

• ChemBase ID: 158997
• Molecular Formular: C10H8F2O3
• Molecular Mass: 214.1655264
• Monoisotopic Mass: 214.04415056
• SMILES: c1c(ccc(c1F)C(=O)COC(=O)C)F
• Canonical SMILES: CC(=O)OCC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C10H8F2O3/c1-6(13)15-5-10(14)8-3-2-7(11)4-9(8)12/h2-4H,5H2,1H3
• InChIKey: OOCYQJABZIZEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-2-oxoethyl acetate
• Synonyms: 2-(Acetyloxy)-1-(2,4-difluorophenyl)ethanone; 2-Acetoxy-1-(2,4-difluorophenyl)ethanone; 2-Acetyloxy-1-(2,4-difluorophenyl)ethanone; 2-Acetoxy-2',4'-difluoroacetophenone

Database IDs

• CAS Number: 122263-03-0
• MDL Number: MFCD09743655
• PubChem SID: 162253132
• PubChem CID: 15253026

CALCULATED PROPERTIES

• Acid pKa: 12.971514
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4401746
• LogD (pH = 7.4): 1.4401734
• Log P: 1.4401746
• Molar Refractivity: 47.7473 cm^3
• Polarizability: 18.072914 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A165090

Intermediate in the production of antifungal agents.

REFERENCES

• Saksena, A., et al.: Bioorg. Med. Chem. Lett., 4, 2023 (1994)