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

• ChemBase编号: 272026
• 分子式: C11H6F3NO3
• 平均质量: 257.1654496
• 单一同位素质量: 257.02997772
• SMILES: c1(cc(no1)c1ccc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1onc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-6(2-4-7)8-5-9(10(16)17)18-15-8/h1-5H,(H,16,17)
• InChIKey: WICSYMYKLPSQHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07701201
• PubChem SID: 164327936
• PubChem CID: 43150134

理论计算性质

• Acid pKa: 2.9245944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2954612
• LogD (pH = 7.4): -0.65659386
• Log P: 2.8262994
• 摩尔折射率: 55.3716 cm^3
• 极化性: 20.858765 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

理化性质

• 熔点: 329 - 331°C
• 疏水性(logP): 3.335

产品相关信息

• 纯度: 95%