4-methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline

• ChemBase编号: 6738
• 分子式: C12H9F3N2O3
• 平均质量: 286.2066696
• 单一同位素质量: 286.05652682
• SMILES: c1(ccc2c(c1[N+](=O)[O-])c(cc(n2)C(F)(F)F)OC)C
• Canonical SMILES: COc1cc(nc2c1c([N+](=O)[O-])c(cc2)C)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-6-3-4-7-10(11(6)17(18)19)8(20-2)5-9(16-7)12(13,14)15/h3-5H,1-2H3
• InChIKey: JXZITCZYZVYHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline
• IUPAC传统名: 4-methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline
• 别名: 4-Methoxy-6-methyl-5-nitro-2-(trifluoromethyl)-quinoline; 4-methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline; 4-Methoxy-6-methyl-5-nitro-2-(trifluoromethyl)quinoline 97%

登记号

• CAS号: 175203-62-0
• MDL号: MFCD00126683
• PubChem SID: 160970045
• PubChem CID: 2775263

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6903324
• LogD (pH = 7.4): 3.6903336
• Log P: 3.6903336
• 摩尔折射率: 64.4101 cm^3
• 极化性: 24.291922 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 181-183°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%