ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoacetate

• ChemBase编号: 252278
• 分子式: C11H8ClF3N2O2
• 平均质量: 292.6416296
• 单一同位素质量: 292.02263985
• SMILES: C(c1ncc(C(F)(F)F)cc1Cl)(C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)C(c1ncc(cc1Cl)C(F)(F)F)C#N
• InChI: InChI=1S/C11H8ClF3N2O2/c1-2-19-10(18)7(4-16)9-8(12)3-6(5-17-9)11(13,14)15/h3,5,7H,2H2,1H3
• InChIKey: MTHOZIDITGUPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoacetate
• IUPAC传统名: ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoacetate
• 别名: ethyl [3-chloro-5-(trifluoromethyl)pyridin-2-yl](cyano)acetate

登记号

• MDL号: MFCD08444255
• PubChem SID: 164308188
• PubChem CID: 16227142

理论计算性质

• Acid pKa: 8.686893
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5560951
• LogD (pH = 7.4): 2.5345368
• Log P: 2.5563948
• 摩尔折射率: 60.4039 cm^3
• 极化性: 22.608944 Å^3
• 极化表面积: 62.98 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

• 疏水性(logP): 1.901

产品相关信息

• 纯度: 95%