2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(heptafluoropropan-2-yl)oxy]heptanoic acid

• ChemBase编号: 99045
• 分子式: C10HF19O3
• 平均质量: 530.0828008
• 单一同位素质量: 529.96223007
• SMILES: O(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10HF19O3/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)10(28,29)32-7(21,8(22,23)24)9(25,26)27/h(H,30,31)
• InChIKey: LJUULLNFNNTPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(heptafluoropropan-2-yl)oxy]heptanoic acid
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(heptafluoropropan-2-yl)oxy]heptanoic acid
• 别名: Perfluoro-9-methyl-8-oxadecanoic acid; Perfluoro-7-isopropoxyheptanoic acid

登记号

• CAS号: 32347-41-4
• PubChem SID: 162085345
• PubChem CID: 45075725

理论计算性质

• Acid pKa: -2.0819623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2694407
• LogD (pH = 7.4): 3.2694027
• Log P: 6.7988696
• 摩尔折射率: 53.8092 cm^3
• 极化性: 21.381224 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant