bromine isocyanate | 3644-72-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: bromine isocyanate
• 英文别名: Bromisocyanat；bromoimino(oxo)methane
• CAS: 3644-72-2
• 化学式: CBrNO
• 分子量: 121.921
• InChiKey: MLJXWZIVGBBOQZ-UHFFFAOYSA-N

物化性质

• 熔点：
  72 °C
• 沸点：
  78.8±23.0 °C(Predicted)
• 密度：
  1.96±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  4
• 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：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2929109000

反应信息

• 作为反应物：
  描述：

  bromine isocyanate 生成 1,3,5-三溴-1,3,5-噻嗪烷-2,4,6-三酮
  参考文献：
  名称：

  Birckenbach; Linhard, Chemische Berichte, 1929, vol. 62, p. 2263,2273

  摘要：

  DOI：
• 作为产物：
  描述：

  silver cyanate 在 溴 作用下， 生成 bromine isocyanate
  参考文献：
  名称：

  Photochemistry of BrNCO and INCO

  摘要：

  The absorption spectra of BrNCO and INCO in the region 160–400 nm are continuous in nature, and photolysis of these molecules with pulsed excimer lasers leads to dissociation. Photolysis of BrNCO and INCO at 308 and 351 nm, respectively, produces vibrationally cold ground state NCO radicals. Weak NCO A 2Σ+→X 2Π emission results from two-photon absorption processes at these wavelengths. Photolysis of BrNCO and INCO at 193 and 222 nm, respectively, produces intense NCO A 2Σ+→X 2Π emission. The NCO(A) is a direct one-photon photofragment in each case, and has considerable vibrational excitation. The yield of NCO(A) from BrNCO photolysis at 193 nm is approximately 16%; the yield of NCO(A) from INCO photolysis at 222 nm is near 13%. From the production of NCO(A) at these wavelengths and the short wavelength limit of the NCO A 2Σ+→X 2Π emission, limits on the heats of formation of these molecules are found to be ΔHf(BrNCO)≥−1.7 kcal mol−1 and ΔHf(INCO)≥10.9 kcal mol−1. These results demonstrate the preference of the halogen isocyanates for dissociation to doublet fragments by scission of the nitrogen–halogen bond, in contrast to the analogous halogen azides which photodissociate to singlet or triplet fragments.

  DOI：

  10.1063/1.456510

文献信息

• The infrared spectra of the halogen isocyanate and thiocyanate vapor molecules
  作者：T.C. Devore

  DOI：10.1016/0022-2860(87)87060-6

  日期：1987.11

  Abstract Fourier transform infrared spectroscopy has been used to investigate the IR spectra of the XNCO (X = Cl, Br, I, CN), the XSCN (X = Cl, Br, I) and the NCNCS vapor molecules from 4800 to 400 cm −1 . Vibrational frequencies have been determined for each normal mode of vibration in each molecule in this region.

  摘要 傅里叶变换红外光谱已用于研究 XNCO (X = Cl, Br, I, CN)、XSCN (X = Cl, Br, I) 和 NCNCS 蒸气分子从 4800 到 400 cm - 的红外光谱。 1 . 已经确定了该区域中每个分子中每种正常振动模式的振动频率。
• Bromine isocyanate, BrNCO, and its 15N, 13C, 18O isotopically enriched species: Assignment of vibrational spectra, force field, and structure
  作者：M Gerke、G Schatte、H Willner

  DOI：10.1016/0022-2852(89)90162-8

  日期：1989.6

  Abstract The Raman spectrum of liquid BrNCO has been recorded at −50°C. Infrared spectra are reported for gaseous and matrix-isolated BrNCO (Ne and Ar matrices) and for the 15 N, 13 C, and 18 O enriched species isolated in Ar matrices. All of the six fundamental vibrations, eight combination tones, and three overtones could be assigned. The NCO angle and the CN CO bond length ratio of gaseous BrNCO

  摘要 液体 BrNCO 的拉曼光谱是在 -50°C 下记录的。红外光谱报告了气体和基质分离的 BrNCO（Ne 和 Ar 基质）以及 15 N、13 C 和 18 O 富集物种在 Ar 基质中分离。可以分配所有六个基本振动、八个组合音和三个泛音。气态 BrNCO (α(NCO) = 172°; CN CO = 1.0457 ) 的 NCO 角和 CN CO 键长比是使用四种同位素物种的 ν 6 计算的。基于计算结构的法向坐标分析与振动光谱的频率和同位素位移非常吻合。
• The microwave spectrum and structure of the unstable molecule bromine isocyanate, BrNCO
  作者：H.M. Jemson、W. Lewis-Bevan、N.P.C. Westwood、M.C.L. Gerry

  DOI：10.1016/0022-2852(86)90184-0

  日期：1986.8

  Abstract The microwave spectra of two isotopic species of the unstable molecule bromine isocyanate, BrNCO, have been observed from the flow reaction of Br 2 vapor with silver cyanate. The spectra were observed in the frequency range 8–54 GHz. They contain strong a -type transitions, as well as b -type transitions, with the latter so weak they initially could not be assigned. The transitions show Br

  摘要 从 Br 2 蒸气与氰酸银的流动反应中观察到不稳定分子溴异氰酸酯的两种同位素物质 BrNCO 的微波光谱。在 8-54 GHz 的频率范围内观察到光谱。它们包含强 a 型转换以及 b 型转换，后者非常弱，最初无法分配。跃迁显示 Br 和 N 四极超精细结构；已经发现了前者的许多扰动，并已被用于一种新方法，以完全从 a 型 R 分支准确评估所有旋转常数和 Br 四极耦合张量。这是使用专门为此目的开发的全局最小二乘拟合程序完成的。由此产生的常数允许识别 b 型转换。该分子已被证明是平面的，BrNCO 构型已被确认，并且部分 r 0 结构已被确定。Br 四极张量的主值已经过评估，并且 BrN 键已被证明不会弯曲。
• Gholivand, K.; Willner, H., Zeitschrift fur Anorganische und Allgemeine Chemie
  作者：Gholivand, K.、Willner, H.

  DOI：——

  日期：——
• Darstellung und Eigenschaften von Bromisocyanat
  作者：W. Gottardi

  DOI：10.1007/bf00905191

  日期：——