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

• ChemBase编号: 801796
• 分子式: C11H6F3NO3
• 平均质量: 257.1654496
• 单一同位素质量: 257.02997772
• SMILES: o1nc(c(c1C(=O)O)C(F)(F)F)c1ccccc1
• Canonical SMILES: OC(=O)c1onc(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)7-8(6-4-2-1-3-5-6)15-18-9(7)10(16)17/h1-5H,(H,16,17)
• InChIKey: PIHCIOFNZMVVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 2.7997806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18521197
• LogD (pH = 7.4): -0.6677634
• Log P: 2.8262994
• 摩尔折射率: 55.3716 cm^3
• 极化性: 20.864428 Å^3
• 极化表面积: 63.33 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%