1-tert-butyl 4-ethyl 5-(trifluoromethyl)-1H-pyrazole-1,4-dicarboxylate

• ChemBase编号: 43649
• 分子式: C12H15F3N2O4
• 平均质量: 308.2537096
• 单一同位素质量: 308.09839163
• SMILES: c1c(c(n(n1)C(=O)OC(C)(C)C)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15F3N2O4/c1-5-20-9(18)7-6-16-17(8(7)12(13,14)15)10(19)21-11(2,3)4/h6H,5H2,1-4H3
• InChIKey: MZCLFOQOMWOWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 4-ethyl 5-(trifluoromethyl)-1H-pyrazole-1,4-dicarboxylate
• IUPAC传统名: 1-tert-butyl 4-ethyl 5-(trifluoromethyl)pyrazole-1,4-dicarboxylate
• 别名: 1-(tert-Butyl) 4-ethyl 5-(trifluoromethyl)-1H-pyrazole-1,4-dicarboxylate; 4-(Ethoxycarbonyl)-5-(trifluoromethyl)-1H-pyrazole, N-BOC protected; 1-(tert-Butyl) 4-ethyl 5-(trifluoromethyl)-1H-pyrazole-1,4-dicarboxylate

登记号

• MDL号: MFCD08689692
• PubChem SID: 162048412
• PubChem CID: 18526131

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4286242
• LogD (pH = 7.4): 2.4286242
• Log P: 2.4286242
• 摩尔折射率: 67.07 cm^3
• 极化性: 24.834972 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 107 - 108 °C; 107-108°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%