4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid

• ChemBase编号: 99339
• 分子式: C6H3F7O2
• 平均质量: 240.0756424
• 单一同位素质量: 240.00212688
• SMILES: FC(F)(C(C(F)(F)F)(F)/C=C/C(=O)O)F
• Canonical SMILES: OC(=O)/C=C/C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H3F7O2/c7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h1-2H,(H,14,15)
• InChIKey: PRHNILJSRYVRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid
• IUPAC传统名: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid
• 别名: 4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pent-2-en-1-oic acid

登记号

• MDL号: MFCD09998187
• PubChem SID: 162085612
• PubChem CID: 5708733

理论计算性质

• Acid pKa: 2.7344005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2736966
• LogD (pH = 7.4): -1.075209
• Log P: 2.4236312
• 摩尔折射率: 33.5075 cm^3
• 极化性: 12.013437 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: none°C

安全信息

• 保存注意事项: Corrosive