3-phenyl-4-[(trichloroprop-2-enoyl)oxy]phenyl 2,3,3-trichloroprop-2-enoate

• ChemBase编号: 79232
• 分子式: C18H8Cl6O4
• 平均质量: 500.97172
• 单一同位素质量: 497.85537482
• SMILES: O(c1c(cc(cc1)OC(=O)C(=C(Cl)Cl)Cl)c1ccccc1)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Oc1ccc(c(c1)c1ccccc1)OC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C18H8Cl6O4/c19-13(15(21)22)17(25)27-10-6-7-12(28-18(26)14(20)16(23)24)11(8-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: OHWGEHLMZYKLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-4-[(trichloroprop-2-enoyl)oxy]phenyl 2,3,3-trichloroprop-2-enoate
• IUPAC传统名: 3-phenyl-4-[(trichloroprop-2-enoyl)oxy]phenyl 2,3,3-trichloroprop-2-enoate
• 别名: 5-[(2,3,3-trichloroallanoyl)oxy][1,1'-biphenyl]-2-yl 2,3,3-trichloroacrylate

登记号

• MDL号: MFCD00109248
• PubChem SID: 162043995
• PubChem CID: 2774873

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.100807
• LogD (pH = 7.4): 7.100807
• Log P: 7.100807
• 摩尔折射率: 133.1362 cm^3
• 极化性: 44.628365 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false