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

• ChemBase编号: 807563
• 分子式: C10H5F3N2O3
• 平均质量: 258.1535096
• 单一同位素质量: 258.02522669
• SMILES: o1nc(nc1C(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)6-3-1-5(2-4-6)7-14-8(9(16)17)18-15-7/h1-4H,(H,16,17)
• InChIKey: ZFYQFNWJHMOJIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 2.5199924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10846793
• LogD (pH = 7.4): -0.5754051
• Log P: 2.993791
• 摩尔折射率: 64.7923 cm^3
• 极化性: 19.523315 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%