N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine

• ChemBase编号: 6749
• 分子式: C21H22F3N3O9
• 平均质量: 517.4092896
• 单一同位素质量: 517.13081396
• SMILES: c12cc(ccc1OCCOCCOCCOCCO2)Nc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Nc1ccc2c(c1)OCCOCCOCCOCCO2)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C21H22F3N3O9/c22-21(23,24)16-12-15(26(28)29)13-17(27(30)31)20(16)25-14-1-2-18-19(11-14)36-10-8-34-6-4-32-3-5-33-7-9-35-18/h1-2,11-13,25H,3-10H2
• InChIKey: UKVAAIIDTQAOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine
• IUPAC传统名: N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine
• 别名: 4'-[2",4"-Dinitro-6"-(trifluoromethyl)phenyl]aminobenzo-15-crown-5 97%; 4'-(2",4"-Dinitro-6"-trifluoromethylphenyl)-aminobenzo-15-crown-5

登记号

• CAS号: 78857-86-0
• MDL号: MFCD00060712
• PubChem SID: 160970056
• PubChem CID: 2737133

理论计算性质

• Acid pKa: 13.50002
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 4.8431945
• LogD (pH = 7.4): 4.843194
• Log P: 4.8431945
• 摩尔折射率: 119.2552 cm^3
• 极化性: 43.76982 Å^3
• 极化表面积: 149.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 171°C

安全信息

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