N-4-bromophenylphosphoramidic dichloride | 51250-38-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-4-bromophenylphosphoramidic dichloride
• 英文别名: (4-bromo-phenyl)-amidophosphoryl chloride；(4-Brom-phenyl)-amidophosphorylchlorid；Phosphorsaeure-dichlorid-(4-brom-anilid)；p-Bromanilin-N-oxychlorphosphin；(4-Bromophenyl)phosphoramidic dichloride；4-bromo-N-dichlorophosphorylaniline
• CAS: 51250-38-5
• 化学式: C₆H₅BrCl₂NOP
• 分子量: 288.896
• InChiKey: HYCLIGZHRTZRKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-4-bromophenylphosphoramidic dichloride 、 苯酚 生成 (4-bromo-phenyl)-amidophosphoric acid diphenyl ester
  参考文献：
  名称：

  Michaelis, Justus Liebigs Annalen der Chemie, 1903, vol. 326, p. 220,222

  摘要：

  DOI：
• 作为产物：
  描述：

  4-溴苯胺盐酸盐 在 三氯氧磷 作用下， 生成 N-4-bromophenylphosphoramidic dichloride
  参考文献：
  名称：

  Michaelis, Justus Liebigs Annalen der Chemie, 1903, vol. 326, p. 220,222

  摘要：

  DOI：

文献信息

• Substituent Effects on the Spectroscopic and Structural Parameters of Several New 1,3,2-Diazaphosphorinanes. Syntheses, Spectroscopic Characterization, and X-ray Crystallography
  作者：Khodayar Gholivand、Zahra Shariatinia、Fariba Yaghmaian、Halin Faramarzpour

  DOI：10.1246/bcsj.79.1604

  日期：2006.10

  New 1,3,2-diazaphosphorinanes with the formula (X = F (1), Cl (2), Br (3), and I (4)) were synthesized and characterized by 1H, 13C, and 31P NMR and IR spectroscopy, and elemental analysis. The structures have been determined for compounds 3 and 4 by X-ray crystallography.

  合成了新的 1,3,2-二氮磷烷，其化学式为（X = F (1)、Cl (2)、Br (3) 和 I (4)），并通过 1H、13C 和 31P NMR 和 IR 光谱以及元素分析进行了表征。化合物 3 和 4 的结构已通过 X 射线晶体学确定。
• Electronic and steric effects of substituents on the conformational diversity and hydrogen bonding of N-(4-X-phenyl)-N′,N″-bis(piperidinyl) phosphoric triamides (X=F, Cl, Br, H, CH3): A combined experimental and DFT study
  作者：Khodayar Gholivand、Hamid Reza Mahzouni

  DOI：10.1016/j.poly.2010.09.039

  日期：2011.1

  Phosphoric triamides of the general formula (4-x-C6H4NH)P(O)(NC5H10)(2), X = F (1), Cl (2), Br (3), H (4) and CH3 (5), have been synthesized and characterized. X-ray crystallography at 120K reveals that the compounds 1, 3, 4.H2O and 5 are composed of one, four, two and four conformers, respectively. OFT calculations were performed to investigate the electronic structures of the compounds. The X-ray data and OFT calculations revealed that the conformational diversity in these compounds is mainly governed by the steric effects of the substituent X rather than by electronic effects. Although substituent X does not participate directly in hydrogen bonding, the crystal packing of the compounds is influenced by the size of X. Atoms in molecules (AIM) and natural bond orbital (NBO) analyses confirm that the para substituent X has no significant effect on the electronic features of the amidic proton and the phosphoryl oxygen atom (OP). Using X-ray crystallography, AIM and NBO analyses, the structural and electronic aspects of inter- and intramolecular hydrogen bonds of the compounds have been studied. The charge density (p) at the bond critical point (bcp) of the N-H bond decreases from the fully optimized monomers to their corresponding hydrogen bonded clusters. The N-H stretching frequency decreases from the calculated values to the experimental results. Crown Copyright (C) 2010 Published by Elsevier Ltd. All rights reserved.
• Michaelis; Silberstein, Justus Liebigs Annalen der Chemie, 1903, vol. 326, p. 233
  作者：Michaelis、Silberstein

  DOI：——

  日期：——
• Michaelis, Justus Liebigs Annalen der Chemie, 1903, vol. 326, p. 220,222
  作者：Michaelis

  DOI：——

  日期：——