2-(2,4-dichlorophenoxy)ethyl 2,6-dichloropyridine-4-carboxylate

• ChemBase编号: 86449
• 分子式: C14H9Cl4NO3
• 平均质量: 381.03816
• 单一同位素质量: 378.93365387
• SMILES: n1c(cc(cc1Cl)C(=O)OCCOc1ccc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCOC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C14H9Cl4NO3/c15-9-1-2-11(10(16)7-9)21-3-4-22-14(20)8-5-12(17)19-13(18)6-8/h1-2,5-7H,3-4H2
• InChIKey: CMNCWSGJUVLPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)ethyl 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: 2-(2,4-dichlorophenoxy)ethyl 2,6-dichloropyridine-4-carboxylate
• 别名: 2-(2,4-dichlorophenoxy)ethyl 2,6-dichloroisonicotinate

登记号

• MDL号: MFCD00177361
• PubChem SID: 162073565
• PubChem CID: 2798945

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.259633
• LogD (pH = 7.4): 5.259633
• Log P: 5.259633
• 摩尔折射率: 87.8204 cm^3
• 极化性: 33.80695 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false