diethyl {[2-(2,4-dinitrophenyl)hydrazin-1-ylidene][3-(trifluoromethyl)phenyl]methyl}phosphonate

• ChemBase编号: 96497
• 分子式: C18H18F3N4O7P
• 平均质量: 490.3270906
• 单一同位素质量: 490.08652023
• SMILES: P(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1cccc(c1)C(F)(F)F)(OCC)OCC
• Canonical SMILES: CCOP(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1cccc(c1)C(F)(F)F)OCC
• InChI: InChI=1S/C18H18F3N4O7P/c1-3-31-33(30,32-4-2)17(12-6-5-7-13(10-12)18(19,20)21)23-22-15-9-8-14(24(26)27)11-16(15)25(28)29/h5-11,22H,3-4H2,1-2H3
• InChIKey: SLXSBHJRVOBBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl {[2-(2,4-dinitrophenyl)hydrazin-1-ylidene][3-(trifluoromethyl)phenyl]methyl}phosphonate
• IUPAC传统名: diethyl [2-(2,4-dinitrophenyl)hydrazin-1-ylidene][3-(trifluoromethyl)phenyl]methylphosphonate
• 别名: diethyl [2-(2,4-dinitrophenyl)-3-(trifluoromethyl)benzohydrazonoyl]phosphonate

登记号

• MDL号: MFCD00221013
• PubChem SID: 162083146
• PubChem CID: 6075027

理论计算性质

• Acid pKa: 6.8876357
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 6.116259
• LogD (pH = 7.4): 5.5357203
• Log P: 6.133287
• 摩尔折射率: 113.7117 cm^3
• 极化性: 40.897427 Å^3
• 极化表面积: 151.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false