[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl]methanol

• ChemBase编号: 41614
• 分子式: C13H10F6N2O2
• 平均质量: 340.2211192
• 单一同位素质量: 340.06464689
• SMILES: c1(Oc2cc(ccc2)C(F)(F)F)c(c(nn1C)C(F)(F)F)CO
• Canonical SMILES: OCc1c(Oc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H10F6N2O2/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/h2-5,22H,6H2,1H3
• InChIKey: BJRDDNWYIXOJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl]methanol
• IUPAC传统名: [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methanol
• 别名: [1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl]methanol 97%; {1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methanol; {1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoro-methyl)phenoxy]-1H-pyrazol-4-yl}methanol

登记号

• CAS号: 318469-40-8
• MDL号: MFCD00172663
• PubChem SID: 162046377
• PubChem CID: 2775698

理论计算性质

• Acid pKa: 13.90945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.364881
• LogD (pH = 7.4): 3.3648815
• Log P: 3.3648815
• 摩尔折射率: 78.8468 cm^3
• 极化性: 24.478922 Å^3
• 极化表面积: 47.28 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 - 83 °C; 81-83°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%