1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 40556
• 分子式: C13H11F3N2O2
• 平均质量: 284.2338496
• 单一同位素质量: 284.07726226
• SMILES: n1n(c(c(c1C(F)(F)F)C=O)Oc1ccc(cc1)C)C
• Canonical SMILES: O=Cc1c(Oc2ccc(cc2)C)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H11F3N2O2/c1-8-3-5-9(6-4-8)20-12-10(7-19)11(13(14,15)16)17-18(12)2/h3-7H,1-2H3
• InChIKey: AFDGWMUCPUIPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• 别名: 1-Methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde; 1-Methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD03425731
• PubChem SID: 162045319
• PubChem CID: 2783001

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4803064
• LogD (pH = 7.4): 3.4803066
• Log P: 3.4803066
• 摩尔折射率: 77.6824 cm^3
• 极化性: 24.117712 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: 83 - 85 °C; 83-85°C

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%