N-benzoyl, N'N''-bis(tert-butyl) phosphoric triamide | 812659-57-7

• 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-benzoyl, N'N''-bis(tert-butyl) phosphoric triamide
• 英文别名: PhC(O)NHP(O)(NH(tert-C4H9))2；P(O)(PhC(O)NH)(NH(tert-C4H9))2；N-bis(tert-butylamino)phosphorylbenzamide
• CAS: 812659-57-7
• 化学式: C₁₅H₂₆N₃O₂P
• 分子量: 311.364
• InChiKey: WHFRVMHVGBXZJG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  70.2
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-benzoyl, N'N''-bis(tert-butyl) phosphoric triamide 、 二甲基二氯化锡 以 甲醇 为溶剂， 以78%的产率得到bis(N-benzoyl, N'N''-bis(tert-butyl) phosphoric triamide)dimethyl stannate(IV) dichloride
  参考文献：
  名称：

  Two conformers in the solid state for a novel organotin(IV) complex of a phosphoramidate: Syntheses, spectroscopic study and crystal structures of several new organotin(IV) complexes of N-benzoylphosphoric triamides

  摘要：

  Several novel organotin(IV) complexes with formula SnCl2(CH3)2(X)2, X = C6H5C(O)NHP(O)(NC4H8)(2) (1), C6H5C(O)NH-P(O)(NC5H10)(2) (2), C6H5C(O)NHP(O)[N(CH3)(C6H11)](2) (3), C6H5C(O)NHP(O)[NH-C(CH3)(3)](2) (4) were synthesized and characterized by H-1, C-13, P-31 NMR, IR spectroscopy and elemental analysis. The structures have been determined for each of the four compounds. Compound I exists in the form of two symmetrically independent molecules in the crystalline state due to differences in their similar torsion angles. In all of the four structures there are intramolecular -Sn-(ClH)-H-...-N- hydrogen bonds, in addition to weak C-(HO)-O-... and C-(HCl)-Cl-... hydrogen bonds. Both H-1 and C-13 NMR spectra show the coupling of Sn-119/117 nuclei with methyl proton and carbon atoms. The delta(P-31) of these complexes are in upfields with respect to their corresponding reported ligands. The spectroscopic and structural properties of these complexes were compared with those corresponding ligands. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.06.032

文献信息

• High-coordinated lanthanum(III) complexes with new mono- and bidentate phosphoryl donors; spectroscopic and structural aspects
  作者：Khodayar Gholivand、Hamid Reza Mahzouni、Mehrdad Pourayoubi、Shadi Amiri

  DOI：10.1016/j.ica.2010.03.064

  日期：2010.6

  Monodentate and bidentate ligands PhNHP(O)(NC4H8O)(2) (1) and PhC(O) NHP(O)(NH(tert-C4H9))(2) (2) were used to prepare new 7, 9 and 10-coordinated lanthanum(III) complexes; La(1)(2)Cl-3(H2O)(2) (3), La(1)(2)(NO3))(3)H2O center dot La(1)(2)(NO3)(3)CH3CN (4) and La(2)(2)(NO3)(3) (5), respectively. Crystallization of compound 2 in CH3OH:CH3CN leads to one conformer in contrast to the crystallization result from CHCl3:n-C7H16 (two conformers). Compound 4 contains two independent nine-coordinated La(III) complexes that are different in the solvated molecules (H2O and CH3CN). Some structural and electronic perturbations in coordinated ligand were occurred upon complexation, that are confirmed by increase of (2)J(PH), (3)J(PH) and (6)J(PH) coupling constants from the free ligand 1 to complexes 3 and 4. The steric repulsions in the first coordination sphere of La3+ ion, metal-ligand (M-L) binding strength and P=O stretching frequency are very influenced by changing the counter ion from Cl- to NO3-. Comparing the X-ray crystallography data of free ligand 2 with bis-chelated complex 5, it is found that the phosphoryl group is more reactive than carbonyl counterpart. A blue shift of the m(N-H) vibration is observed in line with the weakening of the hydrogen bond from N-H center dot center dot center dot O Phosphoryl in 1 to N-H center dot center dot center dot Cl in 3. Three dimensional butterfly-shape structures are seen in the unit cell of complex 3, which are produced by O-Water-H center dot center dot center dot O-Morpholine hydrogen bonds. (C) 2010 Elsevier B. V. All rights reserved.