2-bromo-1-bromoimino-3-oxoisoindoline | 142337-34-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 2-bromo-1-bromoimino-3-oxoisoindoline
• 英文别名: N-(2-Bromo-3-oxo-2,3-dihydro-1H-isoindol-1-ylidene)hypobromous amide；2-bromo-3-bromoiminoisoindol-1-one
• CAS: 142337-34-6
• 化学式: C₈H₄Br₂N₂O
• 分子量: 303.941
• InChiKey: NDTDHSBCICNDQU-UHFFFAOYSA-N

物化性质

• 沸点：
  366.4±25.0 °C(Predicted)
• 密度：
  2.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-bromo-1-bromoimino-3-oxoisoindoline 以 氯仿 为溶剂， 反应 0.5h， 以83%的产率得到1-bromoimino-3-oxoisoindoline
  参考文献：
  名称：

  Synthesis, spectroscopy, and structures of 2-bromo-1-bromoimino-3-oxo-isoindoline(III) and 1-bromoimino-3-oxoisoindoline(IV)

  摘要：

  The title compounds have been synthesized, characterized by spectroscopic and analytical methods, and the complete structure of (IV) determined by single-crystal X-ray methods. Compound (IV) is monoclinic: a = 13.891(3), b = 4.935(2), c = 12.499(2) angstrom, beta = 112. 10(1) deg, P2(1)/n, Z = 4. The structure was determined by the heavy-atom method, and refined by full-matrix least squares on F to R = 4.6%, with 1283 reflexions for which I greater-than-or-equal-to 3sigma (I). The structure (IV) was confirmed, and the molecule was shown to be planar to within 0.01 angstrom.

  DOI：

  10.1007/bf01199526
• 作为产物：
  描述：

  3-亚氨基异吲哚啉酮 在 sodium hydroxide 、 溴 作用下， 以 水 为溶剂， 反应 2.0h， 以85%的产率得到2-bromo-1-bromoimino-3-oxoisoindoline
  参考文献：
  名称：

  Synthesis, spectroscopy, and structures of 2-bromo-1-bromoimino-3-oxo-isoindoline(III) and 1-bromoimino-3-oxoisoindoline(IV)

  摘要：

  The title compounds have been synthesized, characterized by spectroscopic and analytical methods, and the complete structure of (IV) determined by single-crystal X-ray methods. Compound (IV) is monoclinic: a = 13.891(3), b = 4.935(2), c = 12.499(2) angstrom, beta = 112. 10(1) deg, P2(1)/n, Z = 4. The structure was determined by the heavy-atom method, and refined by full-matrix least squares on F to R = 4.6%, with 1283 reflexions for which I greater-than-or-equal-to 3sigma (I). The structure (IV) was confirmed, and the molecule was shown to be planar to within 0.01 angstrom.

  DOI：

  10.1007/bf01199526

文献信息

• Synthesis, spectroscopy, and structures of 2-bromo-1-bromoimino-3-oxo-isoindoline(III) and 1-bromoimino-3-oxoisoindoline(IV)
  作者：P. A. Greenwood、M. F. C. Ladd、D. C. Povey

  DOI：10.1007/bf01199526

  日期：1992.6

  The title compounds have been synthesized, characterized by spectroscopic and analytical methods, and the complete structure of (IV) determined by single-crystal X-ray methods. Compound (IV) is monoclinic: a = 13.891(3), b = 4.935(2), c = 12.499(2) angstrom, beta = 112. 10(1) deg, P2(1)/n, Z = 4. The structure was determined by the heavy-atom method, and refined by full-matrix least squares on F to R = 4.6%, with 1283 reflexions for which I greater-than-or-equal-to 3sigma (I). The structure (IV) was confirmed, and the molecule was shown to be planar to within 0.01 angstrom.