ethyl 2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate

• ChemBase编号: 60305
• 分子式: C9H11F3N2O2
• 平均质量: 236.1910496
• 单一同位素质量: 236.07726226
• SMILES: n1(c(cc(n1)C(F)(F)F)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2/c1-3-16-8(15)5-14-6(2)4-7(13-14)9(10,11)12/h4H,3,5H2,1-2H3
• InChIKey: OYQJSLHHRPECLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
• IUPAC传统名: ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
• 别名: 1-(2-Ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole; Ethyl [5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate

登记号

• CAS号: 299405-24-6
• MDL号: MFCD00658793
• PubChem SID: 162026046
• PubChem CID: 667902

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8450484
• LogD (pH = 7.4): 1.8450513
• Log P: 1.8450513
• 摩尔折射率: 61.3151 cm^3
• 极化性: 18.442293 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5

分子性质

安全信息

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