1,3-dimethyl 5-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate

• ChemBase编号: 812704
• 分子式: C17H13F3O4
• 平均质量: 338.2779296
• 单一同位素质量: 338.07659356
• SMILES: c1c(cc(cc1C(=O)OC)c1cc(ccc1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cc(c1)c1cccc(c1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C17H13F3O4/c1-23-15(21)12-6-11(7-13(8-12)16(22)24-2)10-4-3-5-14(9-10)17(18,19)20/h3-9H,1-2H3
• InChIKey: NMQZAJUECAMPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
• 别名: DIMETHYL 3'-TRIFLUOROMETHYL BIPHENYL-3,5-DICARBOXYLATE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.505274
• LogD (pH = 7.4): 4.505274
• Log P: 4.505274
• 摩尔折射率: 81.2185 cm^3
• 极化性: 31.16274 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%