5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 39608
• 分子式: C12H8ClF3N2O3
• 平均质量: 320.6517296
• 单一同位素质量: 320.01755447
• SMILES: c1(c(c(n(n1)C)Oc1cc(Cl)ccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: Clc1cccc(c1)Oc1n(C)nc(c1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O3/c1-18-10(21-7-4-2-3-6(13)5-7)8(11(19)20)9(17-18)12(14,15)16/h2-5H,1H3,(H,19,20)
• InChIKey: CTNOWZKNZZFOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 5-(3-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 3-{[4-Carboxy-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy}chlorobenzene; 5-(3-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 97%

登记号

• MDL号: MFCD00243689
• PubChem SID: 161002915
• PubChem CID: 2773825

理论计算性质

• Acid pKa: 3.995094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.001803
• LogD (pH = 7.4): 0.3541246
• Log P: 3.5160105
• 摩尔折射率: 78.1182 cm^3
• 极化性: 24.939903 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: 177 - 178 °C; 177-178°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%