pentafluorophenyl pyridine-3-carboxylate

• ChemBase编号: 100239
• 分子式: C12H4F5NO2
• 平均质量: 289.157676
• 单一同位素质量: 289.01621947
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)C(=O)c1cccnc1
• Canonical SMILES: O=C(c1cccnc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H4F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)5-2-1-3-18-4-5/h1-4H
• InChIKey: AXHLJDBUUFUDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl pyridine-3-carboxylate
• IUPAC传统名: pentafluorophenyl pyridine-3-carboxylate
• 别名: Pentafluorophenyl pyridine-3-carboxylate; Pentafluorophenyl nicotinate 97%; pentafluorophenyl nicotinate

登记号

• CAS号: 848347-44-4
• MDL号: MFCD09064938
• PubChem SID: 162086284
• PubChem CID: 23237920

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1285336
• LogD (pH = 7.4): 3.1304934
• Log P: 3.1305184
• 摩尔折射率: 56.786 cm^3
• 极化性: 20.645794 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 65.5-67°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%