ethyl 2-[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]acetate

• ChemBase编号: 96456
• 分子式: C13H15F3O3
• 平均质量: 276.2516096
• 单一同位素质量: 276.097329
• SMILES: O(C(C(F)(F)F)Cc1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)COC(C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C13H15F3O3/c1-2-18-12(17)9-19-11(13(14,15)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
• InChIKey: BVAAGAZXDQSSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]acetate
• IUPAC传统名: ethyl 2-[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]acetate
• 别名: ethyl 2-(1-benzyl-2,2,2-trifluoroethoxy)acetate

登记号

• MDL号: MFCD01934549
• PubChem SID: 162083105
• PubChem CID: 2781534

理论计算性质

• Acid pKa: 18.170807
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1332324
• LogD (pH = 7.4): 3.1332324
• Log P: 3.1332324
• 摩尔折射率: 63.1027 cm^3
• 极化性: 23.966202 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true