ethyl 1-(2-ethoxy-2-oxoethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylate

• ChemBase编号: 266101
• 分子式: C11H14F4O4
• 平均质量: 286.2200728
• 单一同位素质量: 286.08282181
• SMILES: C1(C(C(C1)(F)F)(F)F)(C(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(CC(C1(F)F)(F)F)C(=O)OCC
• InChI: InChI=1S/C11H14F4O4/c1-3-18-7(16)5-9(8(17)19-4-2)6-10(12,13)11(9,14)15/h3-6H2,1-2H3
• InChIKey: ZKAGOFGLMNMFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-ethoxy-2-oxoethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-(2-ethoxy-2-oxoethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylate
• 别名: ethyl 1-(2-ethoxy-2-oxoethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylate

登记号

• MDL号: MFCD06253749
• PubChem SID: 164322011
• PubChem CID: 4737622

理论计算性质

• Acid pKa: 15.898181
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8143035
• LogD (pH = 7.4): 1.8143035
• Log P: 1.8143035
• 摩尔折射率: 54.8451 cm^3
• 极化性: 21.349283 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.897

产品相关信息

• 纯度: 95%