pentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate

• ChemBase编号: 126163
• 分子式: C26H24Cl6O8
• 平均质量: 677.18196
• 单一同位素质量: 673.96023381
• SMILES: Clc1c(C(=O)OCCCCC)c(OC(=O)C(=O)Oc2c(C(=O)OCCCCC)c(Cl)c(Cl)cc2Cl)c(Cl)cc1Cl
• Canonical SMILES: CCCCCOC(=O)c1c(OC(=O)C(=O)Oc2c(Cl)cc(c(c2C(=O)OCCCCC)Cl)Cl)c(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11-15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
• InChIKey: TZZLVFUOAYMTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate
• IUPAC传统名: pentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate
• 别名: CPPO; Bis(2,4,5-trichlorophenyl-6-carbopentoxyphenyl)oxalate

登记号

• CAS号: 30431-54-0
• PubChem SID: 162220504
• PubChem CID: 93137
• Chemspider ID: 84082
• 维基百科标题: Bis(2,4,5-trichlorophenyl-6-carbopentoxyphenyl)oxalate

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 10.978778
• LogD (pH = 7.4): 10.978778
• Log P: 10.978778
• 摩尔折射率: 153.3606 cm^3
• 极化性: 60.476135 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 188–192 °C