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

• ChemBase编号: 97134
• 分子式: C9H3F9O
• 平均质量: 298.1051488
• 单一同位素质量: 298.0040187
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)CC(C(F)F)(F)F
• Canonical SMILES: FC(C(COc1c(F)c(F)c(c(c1F)F)F)(F)F)F
• InChI: InChI=1S/C9H3F9O/c10-2-3(11)5(13)7(6(14)4(2)12)19-1-9(17,18)8(15)16/h8H,1H2
• InChIKey: YXQDEALNNYDUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4,5-pentafluoro-6-(2,2,3,3-tetrafluoropropoxy)benzene
• IUPAC传统名: 1,2,3,4,5-pentafluoro-6-(2,2,3,3-tetrafluoropropoxy)benzene
• 别名: Pentafluoro(2,2,3,3-tetrafluoropropoxy)benzene

登记号

• CAS号: 89847-87-0
• PubChem SID: 162083747
• PubChem CID: 3759407

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6960628
• LogD (pH = 7.4): 3.6960628
• Log P: 3.6960628
• 摩尔折射率: 42.8316 cm^3
• 极化性: 15.798388 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful