pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate

• ChemBase编号: 100245
• 分子式: C17H9F5N2O2
• 平均质量: 368.257576
• 单一同位素质量: 368.05841864
• SMILES: O=C(c1ccc(cc1)c1nn(cc1)C)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Cn1ccc(n1)c1ccc(cc1)C(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H9F5N2O2/c1-24-7-6-10(23-24)8-2-4-9(5-3-8)17(25)26-16-14(21)12(19)11(18)13(20)15(16)22/h2-7H,1H3
• InChIKey: LGHZGIHYFYLEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate
• IUPAC传统名: pentafluorophenyl 4-(1-methylpyrazol-3-yl)benzoate
• 别名: Pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate 97%; pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate

登记号

• CAS号: 915707-42-5
• MDL号: MFCD09702352
• PubChem SID: 162086518
• PubChem CID: 24229473

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8090262
• LogD (pH = 7.4): 4.8091254
• Log P: 4.809127
• 摩尔折射率: 92.6105 cm^3
• 极化性: 30.667402 Å^3
• 极化表面积: 44.12 Å^2

分子性质

理化性质

• 熔点: 122.5-124°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%