pentafluorophenyl 1-methyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 100270
• 分子式: C11H5F5N2O2
• 平均质量: 292.161616
• 单一同位素质量: 292.02711851
• SMILES: n1ccc(n1C)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccnn1C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H5F5N2O2/c1-18-4(2-3-17-18)11(19)20-10-8(15)6(13)5(12)7(14)9(10)16/h2-3H,1H3
• InChIKey: LFLXSDHHZKOTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 1-methyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: pentafluorophenyl 2-methylpyrazole-3-carboxylate
• 别名: Pentafluorophenyl 1-methyl-1H-pyrazole-5-carboxylate 97%; pentafluorophenyl 1-methyl-1H-pyrazole-5-carboxylate

登记号

• CAS号: 926921-64-4
• MDL号: MFCD09817519
• PubChem SID: 162086520
• PubChem CID: 24229672

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6960468
• LogD (pH = 7.4): 2.696052
• Log P: 2.696052
• 摩尔折射率: 67.7238 cm^3
• 极化性: 20.273355 Å^3
• 极化表面积: 44.12 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: 42.5-44°C
• 沸点: 87°C/4.5mm

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 95%