(E)-1-(2,4-dinitrophenyl)-2-[(3E)-3-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]butan-2-ylidene]hydrazine

• ChemBase编号: 166939
• 分子式: C16H14N8O8
• 平均质量: 446.33116
• 单一同位素质量: 446.09345945
• SMILES: c1c(ccc(c1[N+](=O)[O-])N/N=C(/C(=N/Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])/C)\C)[N+](=O)[O-]
• Canonical SMILES: C/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/C(=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/C
• InChI: InChI=1S/C16H14N8O8/c1-9(17-19-13-5-3-11(21(25)26)7-15(13)23(29)30)10(2)18-20-14-6-4-12(22(27)28)8-16(14)24(31)32/h3-8,19-20H,1-2H3/b17-9+,18-10+
• InChIKey: XCSLKVHFIVYYTR-BEQMOXJMSA-N

名称和登记号

名称

• IUPAC标准名: (E)-1-(2,4-dinitrophenyl)-2-[(3E)-3-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]butan-2-ylidene]hydrazine
• IUPAC传统名: (E)-1-(2,4-dinitrophenyl)-2-[(3E)-3-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]butan-2-ylidene]hydrazine
• 别名: 2,3-Bis[2-(2,4-dinitrophenyl)hydrazone] 2,3-Butanedione; Bis[(2,4-dinitrophenyl)hydrazone] 2,3-Butanedion; NSC 409622; Diacetyl Bis(2,4-dinitrophenylhydrazone)

登记号

• CAS号: 1179-29-9
• PubChem SID: 162261072
• PubChem CID: 15553221

理论计算性质

• Acid pKa: 9.7989235
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 4.927451
• LogD (pH = 7.4): 5.174706
• Log P: 5.6851654
• 摩尔折射率: 114.315 cm^3
• 极化性: 38.86688 Å^3
• 极化表面积: 232.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D422530

2,4-Dinitrophenylhydrazone (DNPH) derivative.

参考文献

• Lindsay, R.C., et al.: J. Food Sci., 29, 266 (1964)