1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)hexane

• ChemBase编号: 97592
• 分子式: C7H6F9I
• 平均质量: 388.0126388
• 单一同位素质量: 387.93705217
• SMILES: FC(F)(C(F)(C(C(F)(F)F)(F)CC(C)I)F)F
• Canonical SMILES: CC(CC(C(C(F)(F)F)(F)F)(C(F)(F)F)F)I
• InChI: InChI=1S/C7H6F9I/c1-3(17)2-4(8,6(11,12)13)5(9,10)7(14,15)16/h3H,2H2,1H3
• InChIKey: WLYIWDUYKMKZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)hexane
• IUPAC传统名: 1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)hexane
• 别名: 1,1,1,2,2,3-Hexafluoro-3-(trifluoromethyl)-5-iodohexane 97%

登记号

• MDL号: MFCD00155865
• PubChem SID: 162084189
• PubChem CID: 2775059

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.6199055
• LogD (pH = 7.4): 4.6199055
• Log P: 4.6199055
• 摩尔折射率: 48.6061 cm^3
• 极化性: 18.758577 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant