1,2,4,5-tetrafluoro-3,6-bis(2,2,3,3-tetrafluoropropoxy)benzene

• ChemBase编号: 98212
• 分子式: C12H6F12O2
• 平均质量: 410.1556784
• 单一同位素质量: 410.01761807
• SMILES: O(c1c(c(c(c(c1F)F)OCC(C(F)F)(F)F)F)F)CC(C(F)F)(F)F
• Canonical SMILES: FC(C(COc1c(F)c(F)c(c(c1F)F)OCC(C(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12H6F12O2/c13-3-5(15)8(26-2-12(23,24)10(19)20)6(16)4(14)7(3)25-1-11(21,22)9(17)18/h9-10H,1-2H2
• InChIKey: KODPYAMOXMFQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,4,5-tetrafluoro-3,6-bis(2,2,3,3-tetrafluoropropoxy)benzene
• IUPAC传统名: 1,2,4,5-tetrafluoro-3,6-bis(2,2,3,3-tetrafluoropropoxy)benzene
• 别名: Tetrafluoro-1,4-bis(2,2,3,3-tetrafluoropropoxy)benzene 97%

登记号

• CAS号: 89847-88-1
• MDL号: MFCD00155921
• PubChem SID: 162084664
• PubChem CID: 2776606

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.562668
• LogD (pH = 7.4): 4.562668
• Log P: 4.562668
• 摩尔折射率: 58.3068 cm^3
• 极化性: 21.940256 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 127-128°C/12mm

安全信息

• 保存注意事项: Irritant