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

• ChemBase编号: 287713
• 分子式: C10H5F3N2O3
• 平均质量: 258.1535096
• 单一同位素质量: 258.02522669
• SMILES: O=C(O)c1cccc(c2noc(C(F)(F)F)n2)c1
• Canonical SMILES: OC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h1-4H,(H,16,17)
• InChIKey: ZTOAUVQUTVRHBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1092400-82-2
• MDL号: MFCD09907879
• PubChem SID: 180673244
• PubChem CID: 25180854

理论计算性质

• 极化性: 19.51621 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
• Acid pKa: 3.9005475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3879573
• LogD (pH = 7.4): -0.24811575
• Log P: 2.993791
• 摩尔折射率: 64.7923 cm^3

分子性质

产品相关信息

• 纯度: 95+%