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

• ChemBase编号: 39607
• 分子式: C12H8ClF3N2O2
• 平均质量: 304.6523296
• 单一同位素质量: 304.02263985
• SMILES: c1(c(c(n(n1)C)Oc1cc(ccc1)Cl)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Oc2cccc(c2)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H8ClF3N2O2/c1-18-11(20-8-4-2-3-7(13)5-8)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3
• InChIKey: YWARXIFXZIXZNJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00243688
• PubChem SID: 161002914
• PubChem CID: 2773823

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5709298
• LogD (pH = 7.4): 3.57093
• Log P: 3.57093
• 摩尔折射率: 77.446 cm^3
• 极化性: 24.375956 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: 61 - 63 °C; 61-63°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%