pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate

• ChemBase编号: 96331
• 分子式: C18H11F5N2O2
• 平均质量: 382.284156
• 单一同位素质量: 382.0740687
• SMILES: n1(c2ccc(cc2)C(=O)Oc2c(c(c(c(c2F)F)F)F)F)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H11F5N2O2/c1-8-7-9(2)25(24-8)11-5-3-10(4-6-11)18(26)27-17-15(22)13(20)12(19)14(21)16(17)23/h3-7H,1-2H3
• InChIKey: GQQALUKKLLEHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
• IUPAC传统名: pentafluorophenyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
• 别名: pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate; Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate 97%

登记号

• CAS号: 941717-00-6
• MDL号: MFCD09879978
• PubChem SID: 162082980
• PubChem CID: 24229762

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7636266
• LogD (pH = 7.4): 4.7649245
• Log P: 4.7649407
• 摩尔折射率: 87.0458 cm^3
• 极化性: 31.795067 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: 85.5-86°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%