2,4-dichloro-6-{1-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]ethyl}phenyl 2-fluorobenzoate

• ChemBase编号: 95312
• 分子式: C21H12Cl5FN2O2
• 平均质量: 520.5955832
• 单一同位素质量: 517.93254425
• SMILES: O(c1c(cc(cc1/C(=N\Nc1c(cc(cc1Cl)Cl)Cl)/C)Cl)Cl)C(=O)c1ccccc1F
• Canonical SMILES: Clc1cc(Cl)c(c(c1)/C(=N\Nc1c(Cl)cc(cc1Cl)Cl)/C)OC(=O)c1ccccc1F
• InChI: InChI=1S/C21H12Cl5FN2O2/c1-10(28-29-19-15(24)7-12(23)8-16(19)25)14-6-11(22)9-17(26)20(14)31-21(30)13-4-2-3-5-18(13)27/h2-9,29H,1H3
• InChIKey: JQIGDBYLCQXMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-6-{1-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]ethyl}phenyl 2-fluorobenzoate
• IUPAC传统名: 2,4-dichloro-6-{1-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]ethyl}phenyl 2-fluorobenzoate
• 别名: 2,4-dichloro-6-[2-(2,4,6-trichlorophenyl)ethanhydrazonoyl]phenyl 2-fluorobenzoate

登记号

• MDL号: MFCD00116821
• PubChem SID: 162081962
• PubChem CID: 5709108

理论计算性质

• Acid pKa: 13.61069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 8.469891
• LogD (pH = 7.4): 8.470072
• Log P: 8.4701185
• 摩尔折射率: 124.2418 cm^3
• 极化性: 46.87923 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false