diethyl [(2,4-dichlorophenyl)[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl]phosphonate

• ChemBase编号: 86148
• 分子式: C17H17Cl2N4O7P
• 平均质量: 491.219241
• 单一同位素质量: 490.02119089
• SMILES: P(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ccc(cc1Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ccc(cc1Cl)Cl)OCC
• InChI: InChI=1S/C17H17Cl2N4O7P/c1-3-29-31(28,30-4-2)17(13-7-5-11(18)9-14(13)19)21-20-15-8-6-12(22(24)25)10-16(15)23(26)27/h5-10,20H,3-4H2,1-2H3
• InChIKey: CXQHWBYGAXQLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(2,4-dichlorophenyl)[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl]phosphonate
• IUPAC传统名: diethyl (2,4-dichlorophenyl)[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methylphosphonate
• 别名: diethyl [2,4-dichloro-2-(2,4-dinitrophenyl)benzohydrazonoyl]phosphonate

登记号

• MDL号: MFCD00221005
• PubChem SID: 162073264
• PubChem CID: 6048594

理论计算性质

• Acid pKa: 6.504423
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 6.3433294
• LogD (pH = 7.4): 5.5076303
• Log P: 6.3833394
• 摩尔折射率: 117.3476 cm^3
• 极化性: 43.47877 Å^3
• 极化表面积: 151.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false