4,5,5,5-tetrafluoro-4-(heptafluoropropoxy)pentanoic acid

• ChemBase编号: 99243
• 分子式: C8H5F11O3
• 平均质量: 358.1059352
• 单一同位素质量: 358.00630444
• SMILES: O(C(F)(C(F)(F)C(F)(F)F)F)C(C(F)(F)F)(CCC(=O)O)F
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H5F11O3/c9-4(6(12,13)14,2-1-3(20)21)22-8(18,19)5(10,11)7(15,16)17/h1-2H2,(H,20,21)
• InChIKey: PBCSXNBWNQQSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,5,5-tetrafluoro-4-(heptafluoropropoxy)pentanoic acid
• IUPAC传统名: 4,5,5,5-tetrafluoro-4-(heptafluoropropoxy)pentanoic acid
• 别名: 4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)valeric acid; 4,5,5,5-Tetrafluoro-4-(heptafluoropropoxy)pentanoic acid

登记号

• MDL号: MFCD00155939
• PubChem SID: 162085529
• PubChem CID: 2776686

理论计算性质

• Acid pKa: 0.6805343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48113975
• LogD (pH = 7.4): 0.45970562
• Log P: 3.988893
• 摩尔折射率: 44.5518 cm^3
• 极化性: 16.895046 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant