2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetic acid

• ChemBase编号: 12110
• 分子式: C10HF19O5
• 平均质量: 562.0816008
• 单一同位素质量: 561.95205931
• SMILES: C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10HF19O5/c11-2(12,1(30)31)32-7(22,23)8(24,25)34-10(28,29)9(26,27)33-6(20,21)4(15,16)3(13,14)5(17,18)19/h(H,30,31)
• InChIKey: GDQLSTSWOFAQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetic acid
• IUPAC传统名: difluoro({1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy})acetic acid
• 别名: Perfluoro-3,6,9-trioxatridecanoic acid

登记号

• CAS号: 330562-41-9
• MDL号: MFCD03094135
• PubChem SID: 160975417
• PubChem CID: 2760333

理论计算性质

• Acid pKa: -0.4281411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.730436
• LogD (pH = 7.4): 3.7287283
• Log P: 7.258174
• 摩尔折射率: 59.511 cm^3
• 极化性: 23.039223 Å^3
• 极化表面积: 64.99 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: CORROSIVE; Corrosive
• TSCA收录: false

产品相关信息

• 纯度: 98%