1-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-2,4-dinitrobenzene

• ChemBase编号: 96225
• 分子式: C13H6F12N2O5
• 平均质量: 498.1779784
• 单一同位素质量: 498.00850994
• SMILES: [N+](=O)(c1cc(ccc1OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])[O-]
• Canonical SMILES: FC(C(C(C(C(C(COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C13H6F12N2O5/c14-8(15)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)4-32-7-2-1-5(26(28)29)3-6(7)27(30)31/h1-3,8H,4H2
• InChIKey: CINBCMXPOAFIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-2,4-dinitrobenzene
• IUPAC传统名: 1-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-2,4-dinitrobenzene
• 别名: 7-(2,4-dinitrophenoxy)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptane

登记号

• MDL号: MFCD00277270
• PubChem SID: 162082874
• PubChem CID: 2781168

理论计算性质

• Acid pKa: 19.550652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.6650925
• LogD (pH = 7.4): 5.6650925
• Log P: 5.6650925
• 摩尔折射率: 75.071 cm^3
• 极化性: 27.40076 Å^3
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false