4-dichloroacetyl-3-phenyl-3,4-dihydro-2H-1,4-benzoxazine | 400084-44-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 4-dichloroacetyl-3-phenyl-3,4-dihydro-2H-1,4-benzoxazine
• 英文别名: 2,2-dichloro-1-(3-phenyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-1-ethanone；2,2-dichloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• CAS: 400084-44-8
• 化学式: C₁₆H₁₃Cl₂NO₂
• 分子量: 322.191
• InChiKey: WTYYCRKMUKXOSB-UHFFFAOYSA-N

物化性质

• 沸点：
  502.4±50.0 °C(Predicted)
• 密度：
  1.359±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-苯基-3,4-二氢-2H-1,4-苯并恶嗪 、 二氯乙酰氯 在 potassium carbonate 作用下， 以 苯 为溶剂， 反应 2.0h， 以74.2%的产率得到4-dichloroacetyl-3-phenyl-3,4-dihydro-2H-1,4-benzoxazine
  参考文献：
  名称：

  Synthesis and Crystal Structure of 4-Dichloroacetyl-3-phenyl-3,4-dihyro-2H-1,4-benzoxazine

  摘要：

  A new compound 4-dichloroacetyl-3-phenyl-3,4-dihyro-2H-1,4-benzoxazine with m.f. C16H13NO2Cl2 was synthesized and characterized. The crystal structure of the compound has been determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P2(1)/c with a = 15.105(3), b = 6.2685(13), c = 16.084(3) angstrom, a = 90 degrees, b = 103.79(3)degrees, g = 90 degrees, V = 1479.1(5)angstrom(3), Z = 4, F(000) = 664, D-c = 1.447 g/cm(3), mu = 0.442 mm(-1), the final R-1 = 0.0507 and wR(2) = 0.1435 for 2417 observed reflections with I > 2 sigma(I). A total of 13533 reflections were collected, of which 3362 were independent (R-int = 0.0307). Benzoxazine ring and the benzene plane were almost perpendicular with the dihedral angle of 91.7 degrees with each other.

  DOI：

  10.14233/ajchem.2014.15959a

文献信息

• Synthesis and Crystal Structure of 4-Dichloroacetyl-3-phenyl-3,4-dihyro-2H-1,4-benzoxazine
  作者：Ying Fu、Zhao-Zheng Xu、Fei Ye

  DOI：10.14233/ajchem.2014.15959a

  日期：——

  A new compound 4-dichloroacetyl-3-phenyl-3,4-dihyro-2H-1,4-benzoxazine with m.f. C16H13NO2Cl2 was synthesized and characterized. The crystal structure of the compound has been determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P2(1)/c with a = 15.105(3), b = 6.2685(13), c = 16.084(3) angstrom, a = 90 degrees, b = 103.79(3)degrees, g = 90 degrees, V = 1479.1(5)angstrom(3), Z = 4, F(000) = 664, D-c = 1.447 g/cm(3), mu = 0.442 mm(-1), the final R-1 = 0.0507 and wR(2) = 0.1435 for 2417 observed reflections with I > 2 sigma(I). A total of 13533 reflections were collected, of which 3362 were independent (R-int = 0.0307). Benzoxazine ring and the benzene plane were almost perpendicular with the dihedral angle of 91.7 degrees with each other.