3-pentafluorophenoxyaniline

• ChemBase编号: 96226
• 分子式: C12H6F5NO
• 平均质量: 275.174156
• 单一同位素质量: 275.03695492
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H6F5NO/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-2-5(18)4-6/h1-4H,18H2
• InChIKey: SDAARBLYPWZWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-pentafluorophenoxyaniline
• IUPAC传统名: 3-pentafluorophenoxyaniline
• 别名: 3-(2,3,4,5,6-pentafluorophenoxy)aniline

登记号

• MDL号: MFCD00225884
• PubChem SID: 162082875
• PubChem CID: 2781170

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3569446
• LogD (pH = 7.4): 3.3581018
• Log P: 3.3581166
• 摩尔折射率: 58.0812 cm^3
• 极化性: 20.660595 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true