2,6-bis(pentafluoroethoxy)phenol

• ChemBase编号: 95840
• 分子式: C10H4F10O3
• 平均质量: 362.120992
• 单一同位素质量: 362.00007619
• SMILES: O(c1c(c(ccc1)OC(C(F)(F)F)(F)F)O)C(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(Oc1cccc(c1O)OC(C(F)(F)F)(F)F)F
• InChI: InChI=1S/C10H4F10O3/c11-7(12,13)9(17,18)22-4-2-1-3-5(6(4)21)23-10(19,20)8(14,15)16/h1-3,21H
• InChIKey: OWTOTSHECDFDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-bis(pentafluoroethoxy)phenol
• IUPAC传统名: 2,6-bis(pentafluoroethoxy)phenol
• 别名: 2,6-di(1,1,2,2,2-pentafluoroethoxy)phenol

登记号

• MDL号: MFCD00816928
• PubChem SID: 162082489
• PubChem CID: 2780496

理论计算性质

• Acid pKa: 8.735671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9605575
• LogD (pH = 7.4): 4.9413667
• Log P: 4.960808
• 摩尔折射率: 52.9957 cm^3
• 极化性: 19.302261 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true