3,4,4,4-tetrafluoro-3-(heptafluoropropoxy)butanal

• ChemBase编号: 93581
• 分子式: C7H3F11O2
• 平均质量: 328.0799552
• 单一同位素质量: 327.99573976
• SMILES: O(C(C(F)(C(F)(F)F)F)(F)F)C(CC=O)(F)C(F)(F)F
• Canonical SMILES: O=CCC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7H3F11O2/c8-3(1-2-19,5(11,12)13)20-7(17,18)4(9,10)6(14,15)16/h2H,1H2
• InChIKey: XDMMTASRBCVJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4,4-tetrafluoro-3-(heptafluoropropoxy)butanal
• IUPAC传统名: 3,4,4,4-tetrafluoro-3-(heptafluoropropoxy)butanal
• 别名: 3-(Heptafluoropropoxy)-3,4,4,4-tetrafluorobutanal; 2H,2H-Perfluoro(3-methyl-4-oxa)heptanal

登记号

• MDL号: MFCD00155927
• PubChem SID: 162080266
• PubChem CID: 2782591

理论计算性质

• Acid pKa: 4.0632553
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3256705
• LogD (pH = 7.4): 0.8173909
• Log P: 3.770317
• 摩尔折射率: 38.761 cm^3
• 极化性: 14.632606 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive