methyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}thiophene-2-carboxylate

• ChemBase编号: 41603
• 分子式: C12H7ClF3NO3S
• 平均质量: 337.7020896
• 单一同位素质量: 336.97872643
• SMILES: c1(c(Oc2ncc(cc2Cl)C(F)(F)F)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H7ClF3NO3S/c1-19-11(18)9-8(2-3-21-9)20-10-7(13)4-6(5-17-10)12(14,15)16/h2-5H,1H3
• InChIKey: ZMNRQFRVQOIYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}thiophene-2-carboxylate
• 别名: Methyl 3-[3-chloro-5-(trifluoromethyl)pyridin-2-yloxy]thiophene-2-carboxylate 97%; Methyl 3-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}-2-thiophenecarboxylate

登记号

• MDL号: MFCD00141796
• PubChem SID: 162046366
• PubChem CID: 2775348

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2485695
• LogD (pH = 7.4): 4.2485695
• Log P: 4.2485695
• 摩尔折射率: 70.1491 cm^3
• 极化性: 26.278574 Å^3
• 极化表面积: 48.42 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

• 熔点: 63 - 64 °C; 63-64°C

安全信息

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

产品相关信息

• 纯度: >95%