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

• ChemBase编号: 100827
• 分子式: C12H5F6NO3
• 平均质量: 325.1634192
• 单一同位素质量: 325.01736235
• SMILES: FC(c1ccc(cc1)c1nc(c(o1)C(F)(F)F)C(=O)O)(F)F
• Canonical SMILES: OC(=O)c1nc(oc1C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H5F6NO3/c13-11(14,15)6-3-1-5(2-4-6)9-19-7(10(20)21)8(22-9)12(16,17)18/h1-4H,(H,20,21)
• InChIKey: AOEAEYCNEQBSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
• 别名: 5-(Trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxilic acid

登记号

• MDL号: MFCD06245517
• PubChem SID: 162086962
• PubChem CID: 2782932

理论计算性质

• Acid pKa: 3.7972586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9541951
• LogD (pH = 7.4): 0.39539927
• Log P: 3.6590388
• 摩尔折射率: 70.5781 cm^3
• 极化性: 21.911901 Å^3
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 180-185(dec.)°C

安全信息

• 保存注意事项: Irritant