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

• ChemBase编号: 158997
• 分子式: C10H8F2O3
• 平均质量: 214.1655264
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-2-oxoethyl acetate
• IUPAC传统名: 2-(2,4-difluorophenyl)-2-oxoethyl acetate
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 12.971514
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4401746
• LogD (pH = 7.4): 1.4401734
• Log P: 1.4401746
• 摩尔折射率: 47.7473 cm^3
• 极化性: 18.072914 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - A165090

Intermediate in the production of antifungal agents.

参考文献

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