4,5-dichloro-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 167159
• 分子式: C11H5Cl2F3N2O
• 平均质量: 309.0714096
• 单一同位素质量: 307.97310281
• SMILES: c1(cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H5Cl2F3N2O/c12-8-5-17-18(10(19)9(8)13)7-3-1-2-6(4-7)11(14,15)16/h1-5H
• InChIKey: JPOZWFWEIRIGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4,5-dichloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
• 别名: 4,5-Dichloro-2-[3-(trifluoromethyl)phenyl]-3(2H)pyridazinone; 4,5-Dichloro-2-(3-trifluoromethylphenyl)-3(2H)pyridazinone; 4,5-dichloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one

登记号

• CAS号: 26806-47-3
• MDL号: MFCD00023648
• PubChem SID: 162261292
• PubChem CID: 826560

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5280817
• LogD (pH = 7.4): 3.5280817
• Log P: 3.5280817
• 摩尔折射率: 66.1915 cm^3
• 极化性: 23.778381 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 92 - 94°C
• 疏水性(logP): 2.935

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - D435900

Norflurazon (N684500) intermediate.

参考文献

• Mazzola, E.P., et al.: J. Agric. Food Chem., 32, 1102 (1984)