bromine monoxide | 21308-80-5

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 非金属氧阴离子化合物
• 英文名称: bromine monoxide
• 英文别名: dibromine monoxide；ketobromide；Bromoether；bromo hypobromite
• CAS: 21308-80-5
• 化学式: Br₂O
• 分子量: 175.807
• InChiKey: HJCMMOODWZOXML-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

制备方法与用途

合成制备方法如下：将BrO₂在高真空下从-40℃慢慢加热，分解出溴蒸气（Br₂）、氧气（O₂）和一种白色未知氧化物以及棕色的溴氧化物（Br₂O）。在-55℃条件下除去副产物后，即可得到纯净的溴氧化物（Br₂O）。

反应信息

• 作为反应物：
  描述：

  bromine monoxide 、 水 以 neat (no solvent) 为溶剂， 生成 次溴酸
  参考文献：
  名称：

  Gas-Phase UV/Visible Absorption Spectra of HOBr and Br2O

  摘要：

  The gas-phase UV/visible absorption spectrum of HOBr, an important atmospheric trace species, is reported for the first time. The HOBr spectrum, measured over the range 200-420 nm, consists of two absorption bands peaking near 280 nm (sigma(max) = (3.1 +/- 0.4) x 10(-19) cm(2) molecule(-1)) and near 350 nm (sigma(max) = (6.1 +/- 1.0) x 10(-20) cm(2) molecule(-1)). Atmospheric photolysis rates for HOBr calculated from these data are found to be significantly slower than previously assumed. The UV/visible absorption spectrum of Br2O, which was used as the HOBr precursor, was also recorded for the first time. The Br2O spectrum has maxima near 200 nm (sigma(max) = (2.0 +/- 0.2) x 10(-17) cm(2) molecule(-1)) and 314 nm (sigma(max) = (2.3 +/- 0.3) x 10(-18) cm(2) molecule(-1)). These spectra of Br2O and HOBr are compared with those of the analogous chlorine species. In addition, some thermodynamic properties for Br2O and HOBr have been obtained. The equilibrium constant for the reaction Br2O + H2O <-> 2 HOBr (10, -10), was determined to be 0.02, yielding Delta G(r)(o)(298 K) = 2.33 kcal/ mol for the forward reaction. This equilibrium constant is evaluated in terms of recent reports of Delta H-f(298 K) for HOBr.

  DOI：

  10.1021/j100004a013
• 作为产物：
  描述：

  溴 在 O₂ 作用下， 以 neat (no solvent, gas phase) 为溶剂， 生成 bromine monoxide
  参考文献：
  名称：

  通过溴 K-edge EXAFS 和红外光谱表征一氧化二溴 (Br2O)

  摘要：

  深棕色一氧化二溴 (Br 2 O) 已通过 BrO 2 的受控分解制备，并通过红外和紫外可见光谱以及溴 K-edge EXAFS 进行研究。Br 2 O 的红外研究与 C 2 ν 对称性一致，其中 ν 1 和 ν 3 分别在固体中的 508 和 595 cm -1 处以及在氮基质中的 528 和 626 cm -1 处。UV-vis 光谱在 47000 cm -1 处有强烈吸收，在 31200 和 22100 cm -1 处的肩峰逐渐减弱。质谱图显示了 174/176/178 amu 处的母离子（三重峰）。溴 K-edge EXAFS 导致氧化溴的第一个结构表征，d(BR-O)=1.85 (1) A、d(Br...Br)=3.07 (2) A 和 Br-O-Br =112±2 o

  DOI：

  10.1021/ja00159a019
• 作为试剂：
  描述：

  苯 在 四氯化碳 、 bromine monoxide 作用下， 生成 对苯醌
  参考文献：
  名称：

  FORMATION OF QUINONE BY THE ACTION OF BROMINE OXIDE ON BENZENE

  摘要：

  DOI：

  10.1021/ja01202a517

文献信息

• Temperature-Dependent Rate Coefficients for the Reactions of Br(²P_3/2), Cl(²P_3/2), and O(³P_J) with BrONO₂
  作者：R. Soller、J. M. Nicovich、P. H. Wine

  DOI：10.1021/jp001947q

  日期：2001.3.8

  fluorescence technique has been employed to investigate the kinetics of reactions of the important stratospheric species bromine nitrate (BrONO2) with ground-state atomic bromine (k1), chlorine (k2), and oxygen (k3) as a function of temperature (224−352 K) and pressure (16−250 Torr of N2). The rate coefficients for all three reactions are found to be independent of pressure and to increase with decreasing

  激光闪光光解-共振荧光技术已被用于研究重要的平流层物种溴硝酸盐 (BrONO2) 与基态原子溴 (k1)、氯 (k2) 和氧 (k3) 作为函数的反应动力学温度 (224−352 K) 和压力 (16−250 Torr of N2)。发现所有三个反应的速率系数都与压力无关，并且随着温度的降低而增加。以下 Arrhenius 表达式充分描述了观察到的温度相关性（单位为 10-11 cm3molecule-1s-1）：k1 = 1.78 exp(365/T)、k2 = 6.28 exp(215/T) 和 k3 = 1.91 exp(215 /T)。报告的速率系数的准确度估计为 15-25%，具体取决于速率系数的大小和温度。与原子氧的反应是海拔 25 公里以上硝酸溴的重要平流层损失过程；如果溴分配是为了……这个反应应该包括在平流层化学模型中。
• Fourier transform infrared spectroscopic study of Br2O and OBrO
  作者：Liang T Chu、Zhuangjie Li

  DOI：10.1016/s0009-2614(00)01090-3

  日期：2000.11

  Vibrational frequencies of gaseous Br2O and OBrO were observed using the Fourier transform infrared spectrometer. For the first time, bands at 629.0 cm−1 (ν3) and 532.9 cm−1 (ν1) were recorded for both Br–O asymmetric and symmetric stretching vibrations of gaseous Br2O. Two fundamental vibrations were observed at and for the O radical. In addition, two new peaks at 2333 cm−1 and 668 cm−1 were observed

  使用傅立叶变换红外光谱仪观察到气态Br 2 O和OBrO的振动频率。对于第一次，在629.0厘米带-1（ν 3）和532.9厘米-1（ν 1）被记录为两个-O溴不对称和对称气态Br与伸缩振动2中观察到的在两种O.基本振动和用于O部首。另外，在HOBr光谱中观察到在2333cm -1和668cm -1处的两个新峰。根据从头算的结果，将它们暂时分配给HOBr异构体的H-Br和Br-O拉伸振动。
• Vacuum synthesis and determination of the ionization energies of different molecular orbitals for BrOBr and HOBr
  作者：Zhimin Qiao、Shutao Sun、Qiao Sun、Jincai Zhao、Dianxun Wang

  DOI：10.1063/1.1607310

  日期：2003.10.8

  spacing 240±60 cm–1 are, respectively, assigned as ionizations of the electrons of the highest occupied molecular orbital (HOMO)(6b1(39)) and the SHOMO(13b2(38)) orbitals of BrOBr. The first PE band at 10.73 eV with vibrational spacing 750±60 cm–1 and the second PE band at 11.56 eV with vibrational spacing 650±60 cm–1 are, respectively, assigned as ionizations of the electrons of the HOMO(6a[double-prime](22))

  纯 BrOBr 和 HOBr 分别通过干燥的溴蒸气和 Br2/H2O 混合蒸气 (5:1) 与 HgO 的非均相反应在真空中合成，然后通过 He I 光电子能谱 (PES) 进行表征并通过从头算 GAUSSIAN 2 增强和外价格林的泛函计算。振动间距为 550±60 cm-1 的 10.26 eV 的第一个 PE 带和振动间距为 240±60 cm-1 的 11.23 eV 的第二个 PE 带分别被指定为最高占据分子轨道的电子的电离（ BrOBr 的 HOMO)(6b1(39)) 和 SHOMO(13b2(38)) 轨道。第一个 PE 波段为 10.73 eV，振动间距为 750±60 cm–1，第二个 PE 波段为 11.56 eV，振动间距为 650±60 cm–1，分别为 指定为HOBr的HOMO(6a[双素数](22))和SHOMO(16a[素数](21))轨道的电子的电离。该研
• Aurora kinase modulators and method of use
  申请人：Cee Victor

  公开号：US20090069297A1

  公开（公告）日：2009-03-12

  The present invention relates to chemical compounds having a general formula I wherein A 1-8 , D′, L 1 , L 2 , R 1 , R 6-8 and n are defined herein, and synthetic intermediates, which are capable of modulating various protein kinase receptor enzymes and, thereby, influencing various disease states and conditions related to the activities of such kinases. For example, the compounds are capable of modulating Aurora kinase thereby influencing the process of cell cycle and cell proliferation to treat cancer and cancer-related diseases. The invention also includes pharmaceutical compositions, including the compounds, and methods of treating disease states related to the activity of Aurora kinase.

  本发明涉及具有一般式I的化合物，其中A1-8，D'，L1，L2，R1，R6-8和n在此定义，并且合成中间体，它们能够调节各种蛋白激酶受体酶，并因此影响与这些激酶活动相关的各种疾病状态和情况。例如，这些化合物能够调节极化激酶，从而影响细胞周期和细胞增殖过程，以治疗癌症和与癌症相关的疾病。本发明还包括包括这些化合物的药物组合物以及治疗与极化激酶活性相关的疾病状态的方法。
• AURORA KINASE MODULATORS AND METHOD OF USE
  申请人：Deak Holly

  公开号：US20100280008A1

  公开（公告）日：2010-11-04

  The present invention relates to chemical compounds having a general formula I wherein A 1-8 , D′, L 1 , L 2 , R 1 , R 6-8 and n are defined herein, and synthetic intermediates, which are capable of modulating various protein kinase receptor enzymes and, thereby, influencing various disease states and conditions related to the activities of such kinases. For example, the compounds are capable of modulating Aurora kinase thereby influencing the process of cell cycle and cell proliferation to treat cancer and cancer-related diseases. The invention also includes pharmaceutical compositions, including the compounds, and methods of treating disease states related to the activity of Aurora kinase.

  本发明涉及具有一般式I的化合物，其中A1-8、D'、L1、L2、R1、R6-8和n在此定义，并且合成中间体能够调节各种蛋白激酶受体酶，从而影响与这些激酶活动相关的各种疾病状态和条件。例如，这些化合物能够调节极化分裂激酶，从而影响细胞周期和细胞增殖的过程，以治疗癌症和与癌症相关的疾病。该发明还包括包括这些化合物的药物组合物以及治疗与极化分裂激酶活性相关的疾病状态的方法。