3-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid

• ChemBase编号: 41481
• 分子式: C12H9F3N2O3
• 平均质量: 286.2066696
• 单一同位素质量: 286.05652682
• SMILES: c1cc(cc(c1)c1nc(on1)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-1-2-7(6-8)11-16-9(20-17-11)4-5-10(18)19/h1-3,6H,4-5H2,(H,18,19)
• InChIKey: UMGPLJPLLMMYNV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03787716
• PubChem SID: 162046244
• PubChem CID: 1478022

理论计算性质

• Acid pKa: 4.133494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6508479
• LogD (pH = 7.4): -0.065260686
• Log P: 3.0330567
• 摩尔折射率: 73.3929 cm^3
• 极化性: 23.100342 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 90 - 92 °C; 90-92°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%