<1-13C>-Pivaloylchlorid | 1863-76-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 酰卤
• 英文名称: <1-13C>-Pivaloylchlorid
• 英文别名: [1-13C]2,2-dimethylpropanoyl chloride；2,2-dimethyl-[1-¹³C]propionyl chloride；2,2-Dimethyl-<1-¹³C>propionsaeure-chlorid；2,2-Dimethyl-propionylchlorid-1-¹³C
• CAS: 1863-76-9
• 化学式: C₅H₉ClO
• 分子量: 121.568
• InChiKey: JVSFQJZRHXAUGT-AZXPZELESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  7.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  <1-13C>-Pivaloylchlorid 在 trans-Pd(Cl)[C(O)Ph](PPh3)2 三正丁基氢锡 作用下， 以 甲苯 为溶剂， 反应 2.5h， 以52%的产率得到<1-13C>Pivalinaldehyd
  参考文献：
  名称：

  Buddensiek, Dirk; Koepke, Brigitte; Voss, Juergen, Chemische Berichte, 1987, vol. 120, p. 575 - 582

  摘要：

  DOI：
• 作为产物：
  描述：

  二氧化碳-13C 、 叔丁基氯化镁 在 草酰氯 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 以51.8%的产率得到<1-13C>-Pivaloylchlorid
  参考文献：
  名称：

  Crystal Structure of a Highly Efficient Clarifying Agent for Isotactic Polypropylene

  摘要：

  Using a combined approach based on X-ray powder diffraction and solid-state NMR spectroscopy, we were able to determine the crystal structure of 1,3,5-tris(2,2-dimethylpropionylamino)benzene, an efficient clarifying agent for isotactic polypropylene. The XPRD data and ID solid-state NMR experiments allowed to exclude most of the possible primitive orthorhombic space groups with the exception of 11. The structure solution was carried out using real space methods including a close-contact penalty. Four space groups lead to reasonable wRp values below 10%. (CC)-C-13-C-13 double quantum (DQ) experiments of the labeled carbonyl group were measured with a supercycled symmetry based dipolar recoupling sequence. Taking into account the wRp values after Rietveld refinement as well as simulations of DQ build-up curves based on nine spin systems, the space group P2(1)2(1)2(1) is clearly favored. The largest dipolar coupling within these spin systems was about 60 Hz corresponding to a distance of 5 angstrom. 1,3,5-Tris(2,2-dimethylpropionylamino)benzene crystallizes in an orthorhombic metric (a = 14.91(5) angstrom, b = 24.05(8) angstrom, c = 6.80(2) angstrom). The molecules are arranged in a pseudohexagonal rod packing with medium-strong hydrogen bonds and pi-stacking. The antiferroelectric arrangement of neighbored rods leads to an averaging of the net dipolar moment in the whole crystal.

  DOI：

  10.1021/cg300151s