ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate

• ChemBase编号: 99987
• 分子式: C11H10F4O2
• 平均质量: 250.1895128
• 单一同位素质量: 250.06169244
• SMILES: O(CC)C(=O)Cc1c(cc(cc1)C(F)(F)F)F
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C11H10F4O2/c1-2-17-10(16)5-7-3-4-8(6-9(7)12)11(13,14)15/h3-4,6H,2,5H2,1H3
• InChIKey: MJXFXKXUCHALKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
• IUPAC传统名: ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
• 别名: Ethyl 2-fluoro-4-(trifluoromethyl)phenylacetate 97%

登记号

• MDL号: MFCD01765418
• PubChem SID: 162086233
• PubChem CID: 2774379

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1342466
• LogD (pH = 7.4): 3.1342466
• Log P: 3.1342466
• 摩尔折射率: 53.0734 cm^3
• 极化性: 19.511614 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

理化性质

• 沸点: 126°C/16mm

安全信息

• 保存注意事项: Irritant