2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propan-1-ol

• ChemBase编号: 93601
• 分子式: C8H3F15O2
• 平均质量: 416.084268
• 单一同位素质量: 415.98935264
• SMILES: O(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(CO)F
• Canonical SMILES: OCC(C(F)(F)F)(OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H3F15O2/c9-2(1-24,6(16,17)18)25-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21/h24H,1H2
• InChIKey: XKYXNXAJMRFZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propan-1-ol
• IUPAC传统名: 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propan-1-ol
• 别名: 2,3,3,3-Tetrafluoro-2-(undecafluoropentoxy)propan-1-ol; 2-Perfluoropentoxy-2,3,3,3-tetrafluoropropan-1-ol

登记号

• CAS号: 78693-85-3
• MDL号: MFCD00378335
• PubChem SID: 162080286
• PubChem CID: 2782607

理论计算性质

• Acid pKa: 12.906794
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.925121
• LogD (pH = 7.4): 4.9251194
• Log P: 4.925121
• 摩尔折射率: 44.5307 cm^3
• 极化性: 17.331238 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant