pentafluorophenyl pyrimidine-5-carboxylate

• ChemBase编号: 100244
• 分子式: C11H3F5N2O2
• 平均质量: 290.145736
• 单一同位素质量: 290.01146845
• SMILES: n1cncc(c1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1cncnc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H3F5N2O2/c12-5-6(13)8(15)10(9(16)7(5)14)20-11(19)4-1-17-3-18-2-4/h1-3H
• InChIKey: TZPLYNSLIVPKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl pyrimidine-5-carboxylate
• IUPAC传统名: pentafluorophenyl pyrimidine-5-carboxylate
• 别名: pentafluorophenyl pyrimidine-5-carboxylate; Pentafluorophenyl pyrimidine-5-carboxylate 97%

登记号

• CAS号: 921938-48-9
• MDL号: MFCD09702344
• PubChem SID: 162086442
• PubChem CID: 24229455

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.42468
• LogD (pH = 7.4): 2.4246805
• Log P: 2.4246805
• 摩尔折射率: 55.6072 cm^3
• 极化性: 19.913477 Å^3
• 极化表面积: 52.08 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: 121-123.5°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%