ethyl 4-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase编号: 113001
• 分子式: C9H7ClF3NO2
• 平均质量: 253.6055896
• 单一同位素质量: 253.01174081
• SMILES: c1(C(F)(F)F)c(cc(nc1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1ncc(c(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)7-3-6(10)5(4-14-7)9(11,12)13/h3-4H,2H2,1H3
• InChIKey: MGURPXRKABALRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC传统名: ethyl 4-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• 别名: ethyl 4-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

登记号

• PubChem SID: 162106818
• PubChem CID: 71300228

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7835996
• LogD (pH = 7.4): 2.7836018
• Log P: 2.7836018
• 摩尔折射率: 51.0815 cm^3
• 极化性: 19.067123 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 47 - 49 °C

产品相关信息

• 纯度: >95%