hexamethylenediamine dibromide | 24731-81-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: hexamethylenediamine dibromide
• 英文别名: hexane-1,6-diammonium dibromide；hexanediyldiamine; dihydrobromide；Hexandiyldiamin; Dihydrobromid；hexamethylenediammonium dibromide；Hexane-1,6-diamine;hydrobromide
• CAS: 24731-81-5
• 化学式: 2BrH*C₆H₁₆N₂
• 分子量: 278.03
• InChiKey: CRMNBZZUVZXIJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.04
• 重原子数：
  9
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  52
• 氢给体数：
  3
• 氢受体数：
  2

安全信息

• 海关编码：
  2923900090
• WGK Germany：
  3

反应信息

• 作为反应物：
  描述：

  hexamethylenediamine dibromide 、 Cucurbituril 以 水 为溶剂， 反应 12.0h， 以57%的产率得到
  参考文献：
  名称：

  葫芦[6] uril超分子系统中的卤化物-阴离子水团簇

  摘要：

  三种类型的二卤化水簇的[X 2（H 2 O）8 ] 2- （X =氯，溴）和[I 2（H 2 O）10 ] 2-在葫芦已经观察到[6]脲超分子系统的同一位客人。根据单晶数据和定量理论计算，随着卤化物离子电负性的增加，二卤化物水团簇变得更加稳定。对三种不同分子长度但阴离子相同的来宾的进一步比较，[对苯二胺盐，六亚甲基二胺盐和N，N'-六亚甲基双（吡嗪基溴化物）]结果表明，随着长度的增加，二卤化物水簇从2D塌陷到1D。

  DOI：

  10.1002/cjoc.201600384
• 作为产物：
  描述：

  1,6-己二胺 在 氢溴酸 作用下， 以 水 为溶剂， 反应 2.0h， 生成 hexamethylenediamine dibromide
  参考文献：
  名称：

  Hydrogen-bonding motifs and thermotropic polymorphism in redetermined halide salts of hexamethylenediamine

  摘要：

  The redetermined crystal structures of hexane-1,6-diammonium dichloride, C(6)H(18)N(2)(2+)center dot 2Cl(-), (I), hexane-1,6-diammonium dibromide, C(6)H(18)N(2)(2+)center dot 2Br(-), (II), and hexane-1,6-diammonium diiodide, C(6)H(18)N(2)(2+)center dot 2I(-), (III), are described, focusing on their hydrogen-bonding motifs. The chloride and bromide salts are isomorphous, with both demonstrating a small deviation from planarity [173.89 (10) and 173.0 (2)degrees, respectively] in the central C - C - C - C torsion angle of the hydrocarbon backbone. The chloride and bromide salts also show marked similarities in their hydrogen-bonding interactions, with subtle differences evident in the hydrogen-bond lengths reported. Bifurcated interactions are exhibited between the N-donor atoms and the halide acceptors in the chloride and bromide salts. The iodide salt is very different in molecular structure, packing and intermolecular interactions. The hydrocarbon chain of the iodide straddles an inversion centre and the ammonium groups on the diammonium cation of the iodide salt are offset from the planar hydrocarbon backbone by a torsion angle of 69.6 (4)degrees. All three salts exhibit thermotropic polymorphism, as is evident from differential scanning calorimetry analysis and variable-temperature powder X-ray diffraction studies.

  DOI：

  10.1107/s0108270108022919

文献信息

• Organic–inorganic hybrid [NH₃(CH₂)₆NH₃]ZnBr₄ crystal: structural characterization, phase transitions, thermal properties, and structural dynamics
  作者：Ae Ran Lim、Huiyeong Ju

  DOI：10.1039/d2ra04834e

  日期：——

  crystals were stable up to 600 K. The nuclear magnetic resonance spectra, obtained using the magic-angle spinning method, demonstrated changes in the 1H and 13C chemical shifts were observed near TC1, indicating changing structural environments around 1H and 13C. The spin–lattice relaxation time, T1ρ, increased rapidly near TC1 suggesting very large energy transfer, as indicated by a large thermal displacement

  有机-无机杂化[NH 3 (CH 2 ) 6 NH 3 ]ZnBr 4晶体采用慢速蒸发法制备；晶体具有单斜晶结构，空间群为P 2 1 / c，晶格常数a = 7.7833 Å，b = 14.5312 Å，c = 13.2396 Å，β = 90.8650°，Z = 4。它们经历了两次相变，在 370 K ( T C1 ) 和 430 K ( T C2)，由不同温度下的粉末 X 射线衍射图证实；晶体在高达 600 K 时仍保持稳定。使用魔角旋转法获得的核磁共振光谱表明，在T C1附近观察到1 H 和13 C 化学位移的变化，表明在1 H和13附近的结构环境发生了变化C. 自旋晶格弛豫时间T 1ρ在T C1附近迅速增加，表明能量转移非常大，如阳离子的13 个C 原子周围的大热位移所示。然而，1 H 的环境，14 N和靠近NH 3的[NH 3 (CH 2 ) 6 NH 3 ]阳离子中C1对其没有
• Hydrogen-bonding motifs and thermotropic polymorphism in redetermined halide salts of hexamethylenediamine
  作者：Charmaine van Blerk、Gert J. Kruger

  DOI：10.1107/s0108270108022919

  日期：2008.10.15

  The redetermined crystal structures of hexane-1,6-diammonium dichloride, C(6)H(18)N(2)(2+)center dot 2Cl(-), (I), hexane-1,6-diammonium dibromide, C(6)H(18)N(2)(2+)center dot 2Br(-), (II), and hexane-1,6-diammonium diiodide, C(6)H(18)N(2)(2+)center dot 2I(-), (III), are described, focusing on their hydrogen-bonding motifs. The chloride and bromide salts are isomorphous, with both demonstrating a small deviation from planarity [173.89 (10) and 173.0 (2)degrees, respectively] in the central C - C - C - C torsion angle of the hydrocarbon backbone. The chloride and bromide salts also show marked similarities in their hydrogen-bonding interactions, with subtle differences evident in the hydrogen-bond lengths reported. Bifurcated interactions are exhibited between the N-donor atoms and the halide acceptors in the chloride and bromide salts. The iodide salt is very different in molecular structure, packing and intermolecular interactions. The hydrocarbon chain of the iodide straddles an inversion centre and the ammonium groups on the diammonium cation of the iodide salt are offset from the planar hydrocarbon backbone by a torsion angle of 69.6 (4)degrees. All three salts exhibit thermotropic polymorphism, as is evident from differential scanning calorimetry analysis and variable-temperature powder X-ray diffraction studies.
• Halide-Anion Water Clusters in Cucurbit[6]uril Supramolecular Systems
  作者：Bo Li、Xin Li、Xuzhuo Sun、Ning Wang

  DOI：10.1002/cjoc.201600384

  日期：2016.11

  Three types of dihalide water clusters [X2(H2O)8]2− (X=Cl, Br) and [I2(H2O)10]2− have been observed in cucurbit[6]uril supramolecular systems with same guest. According to the single crystal data and the quantitative theory computation, with the increase of electronegativity of halide ions, dihalide water clusters become more stable. A further comparison of three kinds of guests with different molecule

  三种类型的二卤化水簇的[X 2（H 2 O）8 ] 2- （X =氯，溴）和[I 2（H 2 O）10 ] 2-在葫芦已经观察到[6]脲超分子系统的同一位客人。根据单晶数据和定量理论计算，随着卤化物离子电负性的增加，二卤化物水团簇变得更加稳定。对三种不同分子长度但阴离子相同的来宾的进一步比较，[对苯二胺盐，六亚甲基二胺盐和N，N'-六亚甲基双（吡嗪基溴化物）]结果表明，随着长度的增加，二卤化物水簇从2D塌陷到1D。