4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 41864
• 分子式: C12H8Cl3F3N2O
• 平均质量: 359.5589296
• 单一同位素质量: 357.96543059
• SMILES: c1(c(c(n(n1)C)Oc1c(cc(cc1)Cl)Cl)CCl)C(F)(F)F
• Canonical SMILES: ClCc1c(Oc2ccc(cc2Cl)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H8Cl3F3N2O/c1-20-11(7(5-13)10(19-20)12(16,17)18)21-9-3-2-6(14)4-8(9)15/h2-4H,5H2,1H3
• InChIKey: LIZVBBQENBMZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
• 别名: 4-(Chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 4-(Chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole 97%

登记号

• MDL号: MFCD00664860
• PubChem SID: 162046627
• PubChem CID: 2773800

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.0497136
• LogD (pH = 7.4): 5.049714
• Log P: 5.049714
• 摩尔折射率: 85.5337 cm^3
• 极化性: 28.144272 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 54 - 56 °C; 54-56°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%