ethyl 2-(trifluoromethyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 246650
• 分子式: C7H6F3NO3
• 平均质量: 209.1226496
• 单一同位素质量: 209.02997772
• SMILES: c1(nc(C(F)(F)F)oc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO3/c1-2-13-5(12)4-3-14-6(11-4)7(8,9)10/h3H,2H2,1H3
• InChIKey: WLTXOCFHAKNLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(trifluoromethyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-(trifluoromethyl)-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(trifluoromethyl)-1,3-oxazole-4-carboxylate; ETHYL 2-(TRIFLUOROMETHYL)OXAZOLE-4-CARBOXYLATE

登记号

• MDL号: MFCD11976753
• PubChem SID: 164302560
• PubChem CID: 53404550

理论计算性质

• Acid pKa: 19.204304
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9166658
• LogD (pH = 7.4): 1.9166658
• Log P: 1.7166659
• 摩尔折射率: 38.6202 cm^3
• 极化性: 14.280071 Å^3
• 极化表面积: 52.33 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

• 疏水性(logP): 1.006

产品相关信息

• 纯度: 95%; 98%