ethyl 2-[2-(trifluoromethyl)phenyl]acetate

• ChemBase编号: 9822
• 分子式: C11H11F3O2
• 平均质量: 232.1990496
• 单一同位素质量: 232.07111425
• SMILES: c1ccc(c(c1)CC(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-2-16-10(15)7-8-5-3-4-6-9(8)11(12,13)14/h3-6H,2,7H2,1H3
• InChIKey: OWPVWCWCZGEPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(trifluoromethyl)phenyl]acetate
• IUPAC传统名: ethyl 2-[2-(trifluoromethyl)phenyl]acetate
• 别名: Ethyl 2-(trifluoromethyl)phenylacetate; 2-(2-Ethoxy-2-oxoethyl)benzotrifluoride; Ethyl 2-(trifluoromethyl)phenylacetate 97%

登记号

• CAS号: 81580-50-9
• MDL号: MFCD00236677
• PubChem SID: 160973129
• PubChem CID: 2737236

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9915445
• LogD (pH = 7.4): 2.9915445
• Log P: 2.9915445
• 摩尔折射率: 52.857 cm^3
• 极化性: 19.636614 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%