4,6-bis-bromomethyl-isophthalonitrile | 861315-73-3

• 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: 4,6-bis-bromomethyl-isophthalonitrile
• 英文别名: 4.6-Bis-brommethyl-isophthalsaeure-dinitril；2.4-Bis-brommethyl-1.5-dicyan-benzol；4,6-Bis-brommethyl-isophthalonitril；4.6-Dicyan-m-xylylenbromid；4,6-Bis(bromomethyl)benzene-1,3-dicarbonitrile
• CAS: 861315-73-3
• 化学式: C₁₀H₆Br₂N₂
• 分子量: 313.979
• InChiKey: RFSQMYLYZWWNGU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  47.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4,6-bis-bromomethyl-isophthalonitrile 在 盐酸 、 溶剂黄146 作用下， 生成 3H,5H-benzo[1,2-c;4,5-c']difuran-1,7-dione
  参考文献：
  名称：

  De Diesbach; Zurbriggen, Helvetica Chimica Acta, 1925, vol. 8, p. 554

  摘要：

  DOI：
• 作为产物：
  描述：

  1,3-dicyano-4,6-dimethylbenzene 在 N-溴代丁二酰亚胺(NBS) 作用下， 生成 4,6-bis-bromomethyl-isophthalonitrile
  参考文献：
  名称：

  First hyperpolarizabilities of dipolar, bis-dipolar, and octupolar molecules

  摘要：

  A series of dipolar (1), bis-dipolar (2), and octupolar molecules (3) containing 1, 2, and 6 dipolar units within a molecule has been synthesized and their hyperpolarizabilities were analyzed. The beta(HRS) increases in the order, 1 < 2 < 3. The `monomeric' beta(zzz) increases by approximately twofold from 1 to 2, whereas beta(zzz) of 2 and beta(xxx) of 3 are similar. Noteworthy is the parallel increase in the hyperpolarizability tensor with the lambda(max). (C) 2005 Published by Elsevier B.V.

  DOI：

  10.1016/j.cplett.2004.12.112

文献信息

• de Diesbach; Zurbriggen, Helvetica Chimica Acta, 1925, vol. 8, p. 551
  作者：de Diesbach、Zurbriggen

  DOI：——

  日期：——
• de Diesbach; Zurbriggen, Helvetica Chimica Acta, 1925, vol. 8, p. 555
  作者：de Diesbach、Zurbriggen

  DOI：——

  日期：——
• De Diesbach; Zurbriggen, Helvetica Chimica Acta, 1925, vol. 8, p. 554
  作者：De Diesbach、Zurbriggen

  DOI：——

  日期：——
• First hyperpolarizabilities of dipolar, bis-dipolar, and octupolar molecules
  作者：Si Kyung Yang、Hyun Cheol Ahn、Seung-Joon Jeon、Inge Asselberghs、Koen Clays、André Persoons、Bong Rae Cho

  DOI：10.1016/j.cplett.2004.12.112

  日期：2005.2

  A series of dipolar (1), bis-dipolar (2), and octupolar molecules (3) containing 1, 2, and 6 dipolar units within a molecule has been synthesized and their hyperpolarizabilities were analyzed. The beta(HRS) increases in the order, 1 < 2 < 3. The `monomeric' beta(zzz) increases by approximately twofold from 1 to 2, whereas beta(zzz) of 2 and beta(xxx) of 3 are similar. Noteworthy is the parallel increase in the hyperpolarizability tensor with the lambda(max). (C) 2005 Published by Elsevier B.V.

表征谱图