ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate

• ChemBase编号: 293417
• 分子式: C12H11F3O4
• 平均质量: 276.2085496
• 单一同位素质量: 276.06094349
• SMILES: O=C(OCC)CC(=O)c1cc(F)c(F)c(OC)c1F
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(F)c(c(c1F)OC)F
• InChI: InChI=1S/C12H11F3O4/c1-3-19-9(17)5-8(16)6-4-7(13)11(15)12(18-2)10(6)14/h4H,3,5H2,1-2H3
• InChIKey: WTKWXCRLEWADRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
• IUPAC传统名: ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
• 别名: Ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate; 3-Oxo-3-(2,4,5-trifluoro-3-methoxy-phenyl)-propionic acid ethyl ester

登记号

• CAS号: 112811-68-4
• MDL号: MFCD06658447
• PubChem SID: 180678948
• PubChem CID: 10588473

理论计算性质

• Acid pKa: 9.050341
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1961362
• LogD (pH = 7.4): 2.1866612
• Log P: 2.1962583
• 摩尔折射率: 59.435 cm^3
• 极化性: 22.297773 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%