3-(trifluoromethyl)-1,2,4-oxadiazole-5-carboxylic acid

• ChemBase编号: 803173
• 分子式: C4HF3N2O3
• 平均质量: 182.0575496
• 单一同位素质量: 181.99392656
• SMILES: o1nc(nc1C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1onc(n1)C(F)(F)F
• InChI: InChI=1S/C4HF3N2O3/c5-4(6,7)3-8-1(2(10)11)12-9-3/h(H,10,11)
• InChIKey: FCCKWAQWPSXDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)-1,2,4-oxadiazole-5-carboxylic acid
• IUPAC传统名: 3-(trifluoromethyl)-1,2,4-oxadiazole-5-carboxylic acid
• 别名: 3-(TRIFLUOROMETHYL)-1,2,4-OXADIAZOLE-5-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 2.5052452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5602738
• LogD (pH = 7.4): -2.2330685
• Log P: 1.3368368
• 摩尔折射率: 29.0421 cm^3
• 极化性: 9.994737 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%