1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase编号: 96781
• 分子式: C5H5F3N2O
• 平均质量: 166.1012096
• 单一同位素质量: 166.03539745
• SMILES: N1=C(C(F)(F)F)CC(=O)N1C
• Canonical SMILES: CN1N=C(CC1=O)C(F)(F)F
• InChI: InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2H2,1H3
• InChIKey: SYHYFYSGUQRNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC传统名: 2-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
• 别名: 1-甲基-3-三氟甲基-2-吡唑烷酮; 1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one; 4,5-Dihydro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one; 1-Methyl-3-(trifluoromethyl)-2-pyrazolin-5-one; 2,4-Dihydro-2-methyl-5-(trifluoromethyl)-3H-pyrazol-3-one 97%; 2,4-Dihydro-2-methyl-5-trifluoromethyl-3H-pyrazol-3-one; 1-Methyl-3-trifluoromethyl-2-pyrazolin-5-one

登记号

• CAS号: 1481-02-3
• EC号: 000-000-0
• MDL号: MFCD00051654
• Beilstein号: 5811070
• PubChem SID: 162083429
• PubChem CID: 518566

理论计算性质

• Acid pKa: 6.2608395
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.93165755
• LogD (pH = 7.4): -0.1646226
• Log P: 1.0010709
• 摩尔折射率: 30.7251 cm^3
• 极化性: 10.941299 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 178-180°C; 178-180°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: 否

产品相关信息

• 纯度: 96%; 97%