pentafluorophenyl 6-phenylpyridine-3-carboxylate

• ChemBase编号: 100253
• 分子式: C18H8F5NO2
• 平均质量: 365.253636
• 单一同位素质量: 365.0475196
• SMILES: n1cc(ccc1c1ccccc1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H8F5NO2/c19-12-13(20)15(22)17(16(23)14(12)21)26-18(25)10-6-7-11(24-8-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: YUPUNKGUYBKZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 6-phenylpyridine-3-carboxylate
• IUPAC传统名: pentafluorophenyl 6-phenylpyridine-3-carboxylate
• 别名: Pentafluorophenyl 2-phenylpyridine-5-carboxylate; Pentafluorophenyl 6-phenylnicotinate 97%; pentafluorophenyl 6-phenylnicotinate

登记号

• CAS号: 934570-41-9
• MDL号: MFCD09702345
• PubChem SID: 162087791
• PubChem CID: 24229464

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1629806
• LogD (pH = 7.4): 5.1635866
• Log P: 5.1635942
• 摩尔折射率: 81.5502 cm^3
• 极化性: 31.11119 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: false

分子性质

理化性质

• 熔点: 113-115°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%