2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 96391
• 分子式: C16H6Cl2F4O3
• 平均质量: 393.1166528
• 单一同位素质量: 391.96301229
• SMILES: o1c(c(c2c1c(c(c(c2F)F)F)F)C(=O)Oc1ccc(cc1Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OC(=O)c1c(C)oc2c1c(F)c(F)c(c2F)F
• InChI: InChI=1S/C16H6Cl2F4O3/c1-5-9(16(23)25-8-3-2-6(17)4-7(8)18)10-11(19)12(20)13(21)14(22)15(10)24-5/h2-4H,1H3
• InChIKey: QKZTYDWXFYHBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: 2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
• 别名: 2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methylbenzo[b]furan-3-carboxylate

登记号

• MDL号: MFCD00109403
• PubChem SID: 162083040
• PubChem CID: 2781434

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.772263
• LogD (pH = 7.4): 5.772263
• Log P: 5.772263
• 摩尔折射率: 82.3269 cm^3
• 极化性: 31.536934 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false