ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate

• ChemBase编号: 99311
• 分子式: C15H11F6NO3
• 平均质量: 367.2431592
• 单一同位素质量: 367.06431254
• SMILES: o1c(nc(c1C(=O)OCC)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1oc(nc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H11F6NO3/c1-3-24-13(23)11-7(2)22-12(25-11)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6H,3H2,1-2H3
• InChIKey: GGVJOAVEQSOAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate
• IUPAC传统名: ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate
• 别名: Ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate

登记号

• PubChem SID: 162105273
• PubChem CID: 45933763

理论计算性质

• LogD (pH = 7.4): 4.1072607
• Log P: 4.1072607
• 摩尔折射率: 85.0593 cm^3
• 极化性: 27.332754 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1072607

分子性质

理化性质

• 闪点: >110°C

安全信息

• 保存注意事项: Irritant