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

• ChemBase编号: 12071
• 分子式: C8HF15O4
• 平均质量: 446.067188
• 单一同位素质量: 445.96353181
• SMILES: C(OC(C(OC(C(C(C(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(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8HF15O4/c9-2(10,1(24)25)26-7(20,21)8(22,23)27-6(18,19)4(13,14)3(11,12)5(15,16)17/h(H,24,25)
• InChIKey: PPSAKBBLKCJDCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 137780-69-9
• MDL号: MFCD03094421
• PubChem SID: 160975378
• PubChem CID: 2778677

理论计算性质

• Acid pKa: -1.7680174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0794833
• LogD (pH = 7.4): 2.0794055
• Log P: 5.608872
• 摩尔折射率: 47.3373 cm^3
• 极化性: 18.37578 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 9
• 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%