ethyl 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate

• ChemBase编号: 57619
• 分子式: C9H10ClF3N2O2
• 平均质量: 270.6361096
• 单一同位素质量: 270.03828991
• SMILES: n1(c(c(c(n1)C(F)(F)F)Cl)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc(c(c1C)Cl)C(F)(F)F
• InChI: InChI=1S/C9H10ClF3N2O2/c1-3-17-6(16)4-15-5(2)7(10)8(14-15)9(11,12)13/h3-4H2,1-2H3
• InChIKey: HUNTWKCKPLUKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
• IUPAC传统名: ethyl 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
• 别名: Ethyl [4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate

登记号

• MDL号: MFCD01527957
• PubChem SID: 162062382
• PubChem CID: 757300

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4490957
• LogD (pH = 7.4): 2.449096
• Log P: 2.449096
• 摩尔折射率: 66.1199 cm^3
• 极化性: 20.485434 Å^3
• 极化表面积: 44.12 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
• TSCA收录: false