pentafluorophenyl pyridine-2-carboxylate

• ChemBase编号: 100354
• 分子式: C12H4F5NO2
• 平均质量: 289.157676
• 单一同位素质量: 289.01621947
• SMILES: n1c(cccc1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccccn1)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)5-3-1-2-4-18-5/h1-4H
• InChIKey: KFJSLIBBYMXLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl pyridine-2-carboxylate
• IUPAC传统名: pentafluorophenyl pyridine-2-carboxylate
• 别名: Pentafluorophenyl pyridine-2-carboxylate; Pentafluorophenyl picolinate; 2-[(Pentafluorophenoxy)carbonyl]pyridine; Perfluorophenyl pyridine-2-carboxylate 95%; pentafluorophenyl pyridine-2-carboxylate

登记号

• CAS号: 188837-53-8
• MDL号: MFCD02916457
• PubChem SID: 162086930
• PubChem CID: 2754830

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3162272
• LogD (pH = 7.4): 3.316367
• Log P: 3.3163688
• 摩尔折射率: 56.414 cm^3
• 极化性: 20.650805 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: 55.5-59°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon

产品相关信息

• 纯度: 95%