bis(4-nitrophenyl)methyl chlorophosphonate

• ChemBase编号: 162372
• 分子式: C14H12ClN2O7P
• 平均质量: 386.681041
• 单一同位素质量: 386.00706504
• SMILES: P(=O)(OCc1ccc(cc1)[N+](=O)[O-])(OCc1ccc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: ClP(=O)(OCc1ccc(cc1)[N+](=O)[O-])OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12ClN2O7P/c15-25(22,23-9-11-1-5-13(6-2-11)16(18)19)24-10-12-3-7-14(8-4-12)17(20)21/h1-8H,9-10H2
• InChIKey: IGRFBFTXYUVGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(4-nitrophenyl)methyl chlorophosphonate
• IUPAC传统名: bis(4-nitrophenyl)methyl chlorophosphonate
• 别名: Phosphorochloridic Acid Bis[(4-nitrophenyl)methyl] Ester; p-Nitro-benzyl Alcohol Phosphorochloridate; Phosphorochloridic Acid Bis(p-nitrobenzyl) Ester; Bis(p-nitrobenzyl) Phosphorochloridate

登记号

• CAS号: 57188-46-2
• PubChem SID: 162256507
• PubChem CID: 3345673

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8301284
• LogD (pH = 7.4): 3.8301284
• Log P: 3.8301284
• 摩尔折射率: 91.0628 cm^3
• 极化性: 34.145077 Å^3
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dimethylformamide; DMSO
• 外观: White Solid

详细说明

Toronto Research Chemicals - B505000

Phosphorylating reagent

参考文献

• Sakamoto, M., et al.: J. Antibiotics, 43, 1254 (1990)