5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 41862
• 分子式: C12H7Cl2F3N2O2
• 平均质量: 339.0973896
• 单一同位素质量: 337.98366749
• SMILES: c1(c(c(n(n1)C)Oc1c(cc(cc1)Cl)Cl)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Oc2ccc(cc2Cl)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H7Cl2F3N2O2/c1-19-11(7(5-20)10(18-19)12(15,16)17)21-9-3-2-6(13)4-8(9)14/h2-5H,1H3
• InChIKey: CMSJMPQRMWUIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• 别名: 5-(2,4-Dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde; 5-(2,4-Dichlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97%

登记号

• MDL号: MFCD01935965
• PubChem SID: 162046625
• PubChem CID: 2774034

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1749744
• LogD (pH = 7.4): 4.1749744
• Log P: 4.1749744
• 摩尔折射率: 82.2508 cm^3
• 极化性: 26.387299 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: 127 - 129 °C; 127.5-129°C; 128-129°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%