2-(difluoromethyl)-1,1,1,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptane

• ChemBase编号: 100844
• 分子式: C9HF19
• 平均质量: 470.0739008
• 单一同位素质量: 469.97748621
• SMILES: C(C(C(C(F)(F)C(F)(C(F)(C(F)(F)F)C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)F
• InChI: InChI=1S/C9HF19/c10-1(11)2(12,7(20,21)22)4(14,15)6(18,19)5(16,17)3(13,8(23,24)25)9(26,27)28/h1H
• InChIKey: TVJLUYIVQMZQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(difluoromethyl)-1,1,1,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptane
• IUPAC传统名: 2-(difluoromethyl)-1,1,1,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptane
• 别名: 1H-Perfluoro-2,6-dimethylheptane 98%

登记号

• CAS号: 801287-29-6
• MDL号: MFCD08458166
• PubChem SID: 162087855
• PubChem CID: 44717739

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.9741287
• LogD (pH = 7.4): 5.9741287
• Log P: 5.9741287
• 摩尔折射率: 45.2037 cm^3
• 极化性: 18.014263 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

安全信息

• 保存注意事项: Irritant