methyl 4,4,5,5,6,6,7,7-octafluoro-3-oxoheptanoate

• ChemBase编号: 93569
• 分子式: C8H6F8O3
• 平均质量: 302.1186656
• 单一同位素质量: 302.01891981
• SMILES: O(C)C(=O)CC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)CC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H6F8O3/c1-19-4(18)2-3(17)6(11,12)8(15,16)7(13,14)5(9)10/h5H,2H2,1H3
• InChIKey: AXJGVTDNUULIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,4,5,5,6,6,7,7-octafluoro-3-oxoheptanoate
• IUPAC传统名: methyl 4,4,5,5,6,6,7,7-octafluoro-3-oxoheptanoate
• 别名: Methyl 4H-perfluorobutyl acetoacetate

登记号

• MDL号: MFCD00155896
• PubChem SID: 162080254
• PubChem CID: 2782577

理论计算性质

• Acid pKa: 6.54148
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0854764
• LogD (pH = 7.4): 2.2104223
• Log P: 2.8898985
• 摩尔折射率: 41.4325 cm^3
• 极化性: 16.162592 Å^3
• 极化表面积: 43.37 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

• 沸点: 63°C/5mm

安全信息

• 保存注意事项: Irritant