4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine

• ChemBase编号: 8834
• 分子式: C11H11F3N2O3
• 平均质量: 276.2118496
• 单一同位素质量: 276.07217688
• SMILES: c1(cc(ccc1N1CCOCC1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O3/c12-11(13,14)8-1-2-9(10(7-8)16(17)18)15-3-5-19-6-4-15/h1-2,7H,3-6H2
• InChIKey: UNDXPKDBFOOQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
• IUPAC传统名: 4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
• 别名: N-[2-Nitro-4-(trifluoromethyl)phenyl]morpholine; 4-(4-Morpholino)-3-nitrobenzotrifluoride; N-[2-Nitro-4-(trifluoromethyl)phenyl]morpholine 97%; 4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine

登记号

• CAS号: 62054-72-2
• MDL号: MFCD00052375
• PubChem SID: 160972141
• PubChem CID: 2775793

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6806219
• LogD (pH = 7.4): 2.6806219
• Log P: 2.6806219
• 摩尔折射率: 62.8595 cm^3
• 极化性: 22.053957 Å^3
• 极化表面积: 58.29 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: 34-36°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%