bis(2,4-dichloro-5-nitrophenyl) carbonate

• ChemBase编号: 162265
• 分子式: C13H4Cl4N2O7
• 平均质量: 441.99206
• 单一同位素质量: 439.8772612
• SMILES: c1(c(cc(c(c1)Cl)OC(=O)Oc1cc(c(cc1Cl)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
• Canonical SMILES: O=C(Oc1cc([N+](=O)[O-])c(cc1Cl)Cl)Oc1cc([N+](=O)[O-])c(cc1Cl)Cl
• InChI: InChI=1S/C13H4Cl4N2O7/c14-5-1-7(16)11(3-9(5)18(21)22)25-13(20)26-12-4-10(19(23)24)6(15)2-8(12)17/h1-4H
• InChIKey: CVUDBPILLYLOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2,4-dichloro-5-nitrophenyl) carbonate
• IUPAC传统名: bis(2,4-dichloro-5-nitrophenyl) carbonate
• 别名: 2,4-Dichloro-5-nitrophenol Carbonate Ester; Bis(2,4-dichloro-5-nitrophenyl) Carbonate

登记号

• CAS号: 39489-75-3
• PubChem SID: 162256400
• PubChem CID: 3016080

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.1539035
• LogD (pH = 7.4): 6.1539035
• Log P: 6.1539035
• 摩尔折射率: 92.4602 cm^3
• 极化性: 35.136288 Å^3
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - B426210

A 2,4-disubstituted-5-nitrophenol used as microbiocide. Fungicide.