4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethyl)pent-2-en-1-ol

• ChemBase编号: 93597
• 分子式: C6H4F7IO
• 平均质量: 351.9886524
• 单一同位素质量: 351.91951029
• SMILES: FC(C(F)(F)F)(/C=C(/CO)\I)C(F)(F)F
• Canonical SMILES: OC/C(=C/C(C(F)(F)F)(C(F)(F)F)F)/I
• InChI: InChI=1S/C6H4F7IO/c7-4(5(8,9)10,6(11,12)13)1-3(14)2-15/h1,15H,2H2
• InChIKey: RLTYZSOFMJFAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethyl)pent-2-en-1-ol
• IUPAC传统名: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethyl)pent-2-en-1-ol
• 别名: 4,5,5,5-Tetrafluoro-4-trifluoromethyl-2-ioodopent-2-ene-1-ol

登记号

• MDL号: MFCD04039190
• PubChem SID: 162080282
• PubChem CID: 5709621

理论计算性质

• Acid pKa: 14.089487
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6650195
• LogD (pH = 7.4): 2.6650195
• Log P: 2.6650195
• 摩尔折射率: 46.914 cm^3
• 极化性: 17.42468 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant