ethyl 2-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]acetate

• ChemBase编号: 97232
• 分子式: C11H8ClF5O2
• 平均质量: 302.625036
• 单一同位素质量: 302.01329828
• SMILES: Fc1c(cc(c(c1F)CC(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1c(Cl)cc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C11H8ClF5O2/c1-2-19-8(18)3-5-7(12)4-6(11(15,16)17)10(14)9(5)13/h4H,2-3H2,1H3
• InChIKey: NJFDIRUPBNGWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]acetate
• IUPAC传统名: ethyl 2-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]acetate
• 别名: Ethyl 6-chloro-2,3-difluoro-4-(trifluoromethyl)phenylacetate 98%

登记号

• MDL号: MFCD03701043
• PubChem SID: 162083843
• PubChem CID: 40423749

理论计算性质

• Acid pKa: 18.870213
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8809931
• LogD (pH = 7.4): 3.8809931
• Log P: 3.8809931
• 摩尔折射率: 58.0946 cm^3
• 极化性: 21.447344 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