1-bromo-1,1,2,3,3,4,4,5,5,6,7,7,7-tridecafluoro-2,6-bis(trifluoromethyl)heptane

• ChemBase编号: 98978
• 分子式: C9BrF19
• 平均质量: 548.9699608
• 单一同位素质量: 547.88799818
• SMILES: FC(C(C(F)(F)F)(F)C(F)(C(F)(F)C(F)(C(C(Br)(F)F)(F)C(F)(F)F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(Br)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9BrF19/c10-6(19,20)1(11,7(21,22)23)3(13,14)5(17,18)4(15,16)2(12,8(24,25)26)9(27,28)29
• InChIKey: IAAGCYUINJEWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-1,1,2,3,3,4,4,5,5,6,7,7,7-tridecafluoro-2,6-bis(trifluoromethyl)heptane
• IUPAC传统名: 1-bromo-1,1,2,3,3,4,4,5,5,6,7,7,7-tridecafluoro-2,6-bis(trifluoromethyl)heptane
• 别名: 1-Bromoperfluoro(2,6-dimethylheptane) , 2,6-Bis(trifluoromethyl)-1-bromo-1,1,2,3,3,4,4,5,5,6,7,7,7-tridecafluoroheptane; Perfluoro-2,6-dimethylheptyl bromide 97+%

登记号

• PubChem SID: 162105206
• PubChem CID: 19382038

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.8199487
• LogD (pH = 7.4): 6.8199487
• Log P: 6.8199487
• 摩尔折射率: 53.7367 cm^3
• 极化性: 21.28206 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