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

• ChemBase编号: 41611
• 分子式: C12H11F3N2O2
• 平均质量: 272.2231496
• 单一同位素质量: 272.07726226
• SMILES: c1(c(c(n(n1)C)Oc1ccccc1)CO)C(F)(F)F
• Canonical SMILES: OCc1c(Oc2ccccc2)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H11F3N2O2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-6,18H,7H2,1H3
• InChIKey: TVYDMZWMEOZWHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 318469-22-6
• MDL号: MFCD00172652
• PubChem SID: 162046374
• PubChem CID: 2775496

理论计算性质

• Acid pKa: 13.909559
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4870327
• LogD (pH = 7.4): 2.487033
• Log P: 2.4870331
• 摩尔折射率: 72.8731 cm^3
• 极化性: 22.918152 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 80 - 82 °C; 80-82°C

安全信息

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

产品相关信息

• 纯度: >95%; 97%