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

• ChemBase编号: 97368
• 分子式: C17H9F5N2O2
• 平均质量: 368.257576
• 单一同位素质量: 368.05841864
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1cc(ccc1)c1nn(cc1)C)F)F)F
• Canonical SMILES: Cn1ccc(n1)c1cccc(c1)C(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H9F5N2O2/c1-24-6-5-10(23-24)8-3-2-4-9(7-8)17(25)26-16-14(21)12(19)11(18)13(20)15(16)22/h2-7H,1H3
• InChIKey: LGHVUZDAZTZCHC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 910037-11-5
• MDL号: MFCD09065010
• PubChem SID: 162083978
• PubChem CID: 24229633

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8090115
• LogD (pH = 7.4): 4.8091254
• Log P: 4.809127
• 摩尔折射率: 92.6105 cm^3
• 极化性: 30.666233 Å^3
• 极化表面积: 44.12 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: 126-127°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%