ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate

• ChemBase编号: 6584
• 分子式: C11H9F3O3
• 平均质量: 246.1825696
• 单一同位素质量: 246.05037881
• SMILES: c1(c(cc(c(c1)C(=O)CC(=O)OCC)F)F)F
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3
• InChIKey: OTCJYVJORKMTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate
• IUPAC传统名: ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate
• 别名: Ethyl 2,4,5-trifluorobenzoylacetate; Ethyl (2,4,5-trifluorobenzoyl)acetate; Ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate

登记号

• CAS号: 98349-24-7
• MDL号: MFCD00792431
• PubChem SID: 160969891
• PubChem CID: 2758933

理论计算性质

• Acid pKa: 5.903444
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.209479
• LogD (pH = 7.4): 0.85257334
• Log P: 2.3539295
• 摩尔折射率: 52.9718 cm^3
• 极化性: 19.732407 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 63-64°C; 66-68°C
• 沸点: 92°C/0.08mm

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false