tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate

• ChemBase编号: 96864
• 分子式: C9H3BF18O3
• 平均质量: 511.9005776
• 单一同位素质量: 511.98878232
• SMILES: B(OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)OB(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H3BF18O3/c11-4(12,13)1(5(14,15)16)29-10(30-2(6(17,18)19)7(20,21)22)31-3(8(23,24)25)9(26,27)28/h1-3H
• InChIKey: GCMBIWYUVPAPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate
• IUPAC传统名: tris(1,1,1,3,3,3-hexafluoropropan-2-yl) borate
• 别名: Boric acid tris(2H-hexafluoroisopropyl) ester; Tris(2H-hexafluoroisopropyl) borate 95%

登记号

• CAS号: 6919-80-8
• MDL号: MFCD00191615
• PubChem SID: 162083508
• PubChem CID: 2736203

理论计算性质

• Acid pKa: 12.724538
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.7369
• LogD (pH = 7.4): 7.736898
• Log P: 7.7369
• 摩尔折射率: 52.8519 cm^3
• 极化性: 21.874813 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant