2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine

• ChemBase编号: 22168
• 分子式: C13H15F3N2O3
• 平均质量: 304.2650096
• 单一同位素质量: 304.10347701
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CC(OC(C1)C)C)C(F)(F)F
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)11-4-3-10(13(14,15)16)5-12(11)18(19)20/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: BIASKZQAUHXFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
• IUPAC传统名: 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
• 别名: 2,6-Dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine; 2,6-Dimethyl-4-[(2-nitro-4-(trifluoromethyl)-phenyl]morpholine

登记号

• MDL号: MFCD02018696
• PubChem SID: 160985475
• PubChem CID: 3911191

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.513772
• LogD (pH = 7.4): 3.513772
• Log P: 3.513772
• 摩尔折射率: 71.6971 cm^3
• 极化性: 25.64066 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: 61°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false