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

• ChemBase编号: 12033
• 分子式: C5HF9O4
• 平均质量: 296.0446688
• 单一同位素质量: 295.97311249
• SMILES: OC(=O)C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5HF9O4/c6-2(7,1(15)16)17-3(8,9)4(10,11)18-5(12,13)14/h(H,15,16)
• InChIKey: PPWRLPJIHGWGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetic acid
• IUPAC传统名: difluoro[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetic acid
• 别名: Nonafluoro-3,6-dioxaheptanoic acid; Nonafluoro-3,6-dioxaheptanoic acid; Difluoro[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetic acid; Perfluoro-3,6-dioxaheptanoic acid

登记号

• CAS号: 151772-58-6
• MDL号: MFCD03095398
• PubChem SID: 160975340
• PubChem CID: 2782393

理论计算性质

• Acid pKa: -0.07527098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46755606
• LogD (pH = 7.4): 0.46371618
• Log P: 3.9931345
• 摩尔折射率: 28.5932 cm^3
• 极化性: 12.63004 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 145-146°C

安全信息

• 保存注意事项: Corrosive; IRRITANT, CORROSIVE
• TSCA收录: false

产品相关信息

• 纯度: 98%