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

• ChemBase编号: 7681
• 分子式: C11H6ClF3N2O2
• 平均质量: 290.6257496
• 单一同位素质量: 290.00698978
• SMILES: c1(ccc2c(c1[N+](=O)[O-])c(cc(n2)C(F)(F)F)Cl)C
• Canonical SMILES: [O-][N+](=O)c1c(C)ccc2c1c(Cl)cc(n2)C(F)(F)F
• InChI: InChI=1S/C11H6ClF3N2O2/c1-5-2-3-7-9(10(5)17(18)19)6(12)4-8(16-7)11(13,14)15/h2-4H,1H3
• InChIKey: AONWLLRFRJIKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline
• IUPAC传统名: 4-chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline
• 别名: 4-Chloro-6-methyl-5-nitro-2-(trifluoromethyl)-quinoline; 4-Chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline 95%

登记号

• CAS号: 175203-61-9
• MDL号: MFCD00126373
• PubChem SID: 160970988
• PubChem CID: 2736620

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4520497
• LogD (pH = 7.4): 4.4520497
• Log P: 4.4520497
• 摩尔折射率: 62.7517 cm^3
• 极化性: 23.725702 Å^3
• 极化表面积: 58.71 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: 119-121°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: 97%