3-[3,5-di-tert-butyl-4-hydroxyphenyl]-1-(4-chlorophenyl)-2-methyl-propan-1-one oxime | 1449003-17-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 3-[3,5-di-tert-butyl-4-hydroxyphenyl]-1-(4-chlorophenyl)-2-methyl-propan-1-one oxime
• 英文别名: 2,6-ditert-butyl-4-[(3Z)-3-(4-chlorophenyl)-3-hydroxyimino-2-methylpropyl]phenol
• CAS: 1449003-17-1
• 化学式: C₂₄H₃₂ClNO₂
• 分子量: 401.977
• InChiKey: GIUYMKJHGLDRMO-QLYXXIJNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  52.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-(4-chlorophenyl)-2-methyl-propan-1-one 在 盐酸羟胺 、 sodium acetate 作用下， 以 乙醇 、 水 为溶剂， 反应 1.0h， 以20%的产率得到
  参考文献：
  名称：

  Single crystal X-ray structure of 2,6-di-tert-butyl-4-(3-(4-chlorophenyl)-4-methyl-4,5-dihydroisoxazol-5-yl)phenol 1,4-dioxane hemisolvate

  摘要：

  The title compound (2,6-di-tert-butyl-4-(3-(4-chlorophenyl)-4-methyl-4,5-dihydroisoxazol-5-yl)phenol is synthesized and studied by the single crystal X-ray diffraction method. The structure of the product was confirmed by IR, H-1 and C-13 NMR spectroscopy. The crystal structure of 1,4-dioxane hemisolvate of the product is solved in the monoclinic space group P2(1)/c with a = 17.713(6) , b = 9.529(3) , c = 13.972(4) , beta = 94.09(4)A degrees, V = 2352.3(13) (3), Z = 4, T = 120(2) K.

  DOI：

  10.1134/s0022476613010368

文献信息

• Single crystal X-ray structure of 2,6-di-tert-butyl-4-(3-(4-chlorophenyl)-4-methyl-4,5-dihydroisoxazol-5-yl)phenol 1,4-dioxane hemisolvate
  作者：M. Rimaz、J. Khalafy、M. Badali、K. Ślepokura、T. Lis、A. Souldozi、A. Ramazani、S. W. Joo

  DOI：10.1134/s0022476613010368

  日期：2013.2

  The title compound (2,6-di-tert-butyl-4-(3-(4-chlorophenyl)-4-methyl-4,5-dihydroisoxazol-5-yl)phenol is synthesized and studied by the single crystal X-ray diffraction method. The structure of the product was confirmed by IR, H-1 and C-13 NMR spectroscopy. The crystal structure of 1,4-dioxane hemisolvate of the product is solved in the monoclinic space group P2(1)/c with a = 17.713(6) , b = 9.529(3) , c = 13.972(4) , beta = 94.09(4)A degrees, V = 2352.3(13) (3), Z = 4, T = 120(2) K.