4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enoic acid

• ChemBase编号: 99448
• 分子式: C9H3F13O2
• 平均质量: 390.0981616
• 单一同位素质量: 389.9925462
• SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)/C=C/C(=O)O)F
• Canonical SMILES: OC(=O)/C=C/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H3F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H,(H,23,24)
• InChIKey: PYWWUCKTKBAQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enoic acid
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enoic acid
• 别名: Tridecafluoronon-2-enoic acid; 2H,3H-Perfluoronon-2-enoic acid 97%

登记号

• MDL号: MFCD00156023
• PubChem SID: 162085713
• PubChem CID: 5708697

理论计算性质

• Log P: 4.787223
• 摩尔折射率: 47.2374 cm^3
• 极化性: 17.706202 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: -0.7519414
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2585771
• LogD (pH = 7.4): 1.2577657

分子性质

安全信息

• 保存注意事项: Corrosive