4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 271945
• 分子式: C10H5F3N2O3
• 平均质量: 258.1535096
• 单一同位素质量: 258.02522669
• SMILES: c1(nc(no1)c1ccc(C(=O)O)cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-1-3-6(4-2-5)8(16)17/h1-4H,(H,16,17)
• InChIKey: WJQLFPSEXHEXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

登记号

• MDL号: MFCD16659622
• PubChem SID: 164327855
• PubChem CID: 10491405

理论计算性质

• Acid pKa: 3.720656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2139382
• LogD (pH = 7.4): -0.33817583
• Log P: 2.993791
• 摩尔折射率: 64.7923 cm^3
• 极化性: 19.517214 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

理化性质

• 熔点: 249 - 251°C
• 疏水性(logP): 2.338

产品相关信息

• 纯度: 95%