1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 40225
• 分子式: C13H11F3N2O3
• 平均质量: 300.2332496
• 单一同位素质量: 300.07217688
• SMILES: c1(c(c(nn1C)C)C(=O)O)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Oc1cccc(c1)C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C13H11F3N2O3/c1-7-10(12(19)20)11(18(2)17-7)21-9-5-3-4-8(6-9)13(14,15)16/h3-6H,1-2H3,(H,19,20)
• InChIKey: PXLDNTZHJFLCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
• 别名: 1,3-Dimethyl -5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid 97%; 1,3-Dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD01935857
• PubChem SID: 162044988
• PubChem CID: 2774290

理论计算性质

• Acid pKa: 3.9251094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0557821
• LogD (pH = 7.4): -0.5536877
• Log P: 2.6574857
• 摩尔折射率: 78.2769 cm^3
• 极化性: 24.658804 Å^3
• 极化表面积: 64.35 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: 200 - 203 °C; 200-203°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%