pentafluorophenyl 6-(thiophen-2-yl)pyridine-3-carboxylate

• ChemBase编号: 100258
• 分子式: C16H6F5NO2S
• 平均质量: 371.281356
• 单一同位素质量: 371.00394054
• SMILES: n1cc(ccc1c1cccs1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccc(nc1)c1cccs1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H6F5NO2S/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)7-3-4-8(22-6-7)9-2-1-5-25-9/h1-6H
• InChIKey: UYAXHNWJTLZXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 6-(thiophen-2-yl)pyridine-3-carboxylate
• IUPAC传统名: pentafluorophenyl 6-(thiophen-2-yl)pyridine-3-carboxylate
• 别名: Pentafluorophenyl 2-thien-2-ylpyridine-5-carboxylate; Pentafluorophenyl 6-thien-2-ylnicotinate 97%; pentafluorophenyl 6-thien-2-ylnicotinate

登记号

• CAS号: 926921-59-7
• MDL号: MFCD09702374
• PubChem SID: 162087369
• PubChem CID: 24229543

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.940692
• LogD (pH = 7.4): 4.9407415
• Log P: 4.940742
• 摩尔折射率: 78.4401 cm^3
• 极化性: 29.958551 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: 139.5-141.5°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%