2-bromo-2-nitro-3-[3-(trifluoromethyl)benzoyloxy]propyl 3-(trifluoromethyl)benzoate

• ChemBase编号: 95391
• 分子式: C19H12BrF6NO6
• 平均质量: 544.1960992
• 单一同位素质量: 542.97521843
• SMILES: [N+](=O)(C(COC(=O)c1cccc(c1)C(F)(F)F)(COC(=O)c1cc(ccc1)C(F)(F)F)Br)[O-]
• Canonical SMILES: [O-][N+](=O)C(COC(=O)c1cccc(c1)C(F)(F)F)(COC(=O)c1cccc(c1)C(F)(F)F)Br
• InChI: InChI=1S/C19H12BrF6NO6/c20-17(27(30)31,9-32-15(28)11-3-1-5-13(7-11)18(21,22)23)10-33-16(29)12-4-2-6-14(8-12)19(24,25)26/h1-8H,9-10H2
• InChIKey: ADQBBRZJAOFRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-2-nitro-3-[3-(trifluoromethyl)benzoyloxy]propyl 3-(trifluoromethyl)benzoate
• IUPAC传统名: 2-bromo-2-nitro-3-[3-(trifluoromethyl)benzoyloxy]propyl 3-(trifluoromethyl)benzoate
• 别名: 2-bromo-2-nitro-3-{[3-(trifluoromethyl)benzoyl]oxy}propyl 3-(trifluoromethyl)benzoate

登记号

• MDL号: MFCD00177848
• PubChem SID: 162082040
• PubChem CID: 2779694

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.6365905
• LogD (pH = 7.4): 6.6365905
• Log P: 6.6365905
• 摩尔折射率: 104.2553 cm^3
• 极化性: 38.445805 Å^3
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false