1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 39606
• 分子式: C13H8F6N2O2
• 平均质量: 338.2052392
• 单一同位素质量: 338.04899683
• SMILES: c1(c(c(n(n1)C)Oc1cc(ccc1)C(F)(F)F)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Oc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H8F6N2O2/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
• InChIKey: LVCVIYROIVOGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbaldehyde
• 别名: 1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoro-methyl)phenoxy]-1H-pyrazole-4-carbaldehyde; 1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxaldehyde 97%; 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD00243685
• PubChem SID: 161002913
• PubChem CID: 2775694

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8447335
• LogD (pH = 7.4): 3.8447337
• Log P: 3.8447337
• 摩尔折射率: 78.6149 cm^3
• 极化性: 23.962181 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 81 - 82 °C; 81-82°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%