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

• ChemBase编号: 42549
• 分子式: C13H8F6N2O3
• 平均质量: 354.2046392
• 单一同位素质量: 354.04391145
• SMILES: c1(c(c(n(n1)C)Oc1cc(ccc1)C(F)(F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Oc1cccc(c1)C(F)(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C13H8F6N2O3/c1-21-10(8(11(22)23)9(20-21)13(17,18)19)24-7-4-2-3-6(5-7)12(14,15)16/h2-5H,1H3,(H,22,23)
• InChIKey: VGTGQSZJFZSRTL-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-carboxylic acid
• IUPAC传统名: 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
• 别名: 1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid 97%; 1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoro-methyl)phenoxy]-1H-pyrazole-4-carboxylic acid; 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD01936007
• PubChem SID: 162047312
• PubChem CID: 2775696

理论计算性质

• Acid pKa: 3.9951174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2756293
• LogD (pH = 7.4): 0.6279418
• Log P: 3.7898142
• 摩尔折射率: 79.2871 cm^3
• 极化性: 24.559902 Å^3
• 极化表面积: 64.35 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: 192 - 194 °C; 192-194°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%