lithium(1+) ion 1,1,1,3,3,4,4-heptafluoro-4-[(heptafluoropropan-2-yl)oxy]-2-(trifluoromethyl)butan-2-olate

• ChemBase编号: 99028
• 分子式: C8F17LiO2
• 平均质量: 457.9982544
• 单一同位素质量: 457.97868853
• SMILES: [O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(OC(C(F)(F)F)(F)C(F)(F)F)F.[Li+]
• Canonical SMILES: FC(C(C(F)(F)F)(OC(C(C(C(F)(F)F)(C(F)(F)F)[O-])(F)F)(F)F)F)(F)F.[Li+]
• InChI: InChI=1S/C8F17O2.Li/c9-2(10,1(26,4(12,13)14)5(15,16)17)8(24,25)27-3(11,6(18,19)20)7(21,22)23;/q-1;+1
• InChIKey: OGZFPKBIAYMEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: lithium(1+) ion 1,1,1,3,3,4,4-heptafluoro-4-[(heptafluoropropan-2-yl)oxy]-2-(trifluoromethyl)butan-2-olate
• IUPAC传统名: LithoTab 1,1,1,3,3,4,4-heptafluoro-4-[(heptafluoropropan-2-yl)oxy]-2-(trifluoromethyl)butan-2-olate
• 别名: Lithium 1,1,1,3,3,4,4-heptafluoro-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethoxy]-2-(trifluoromethyl)butan-2-olate; Lithium perfluoro(2,6-dimethyl-5-oxaheptane 2-oxide)

登记号

• CAS号: 78740-39-3
• PubChem SID: 162085329
• PubChem CID: 23694415

理论计算性质

• Acid pKa: 5.6978827
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2045765
• LogD (pH = 7.4): 3.728287
• Log P: 5.4175634
• 摩尔折射率: 56.205 cm^3
• 极化性: 17.471354 Å^3
• 极化表面积: 32.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 155-157°C/0.3mm
• 闪点: >110°C

安全信息

• 保存注意事项: Irritant