1-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-one

• ChemBase编号: 40888
• 分子式: C7H6ClF3N2O
• 平均质量: 226.5835496
• 单一同位素质量: 226.01207516
• SMILES: c1(c(c(n(n1)C)Cl)C(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C7H6ClF3N2O/c1-3(14)4-5(7(9,10)11)12-13(2)6(4)8/h1-2H3
• InChIKey: BPSZCXREHPDTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-one
• IUPAC传统名: 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
• 别名: 1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-one; 4-Acetyl-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-ethanone

登记号

• MDL号: MFCD04117795
• PubChem SID: 162045651
• PubChem CID: 2783021

理论计算性质

• Acid pKa: 14.199322
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5415075
• LogD (pH = 7.4): 1.5415075
• Log P: 1.5415075
• 摩尔折射率: 55.7718 cm^3
• 极化性: 16.140285 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Oil

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%