1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane

• ChemBase编号: 98792
• 分子式: C9H4F15I
• 平均质量: 524.008578
• 单一同位素质量: 523.91182143
• SMILES: FC(C(C(C(CCI)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: ICCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H4F15I/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h1-2H2
• InChIKey: TWQMZHBMFUUHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane
• IUPAC传统名: 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane
• 别名: 1H,1H,2H,2H-1-Iodoperfluoro(7-methyloctane); 1H,1H,2H,2H-Perfluoro-7-methyloctyl iodide 98%

登记号

• CAS号: 18017-20-4
• MDL号: MFCD00153252
• PubChem SID: 162085157
• PubChem CID: 2776236

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.61938
• LogD (pH = 7.4): 6.61938
• Log P: 6.61938
• 摩尔折射率: 57.7285 cm^3
• 极化性: 22.827145 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 86-87°C/19mm
• 密度: 1.987
• 折射率: 1.364

安全信息

• 保存注意事项: Irritant