异硫氰酸氯 | 16681-13-3

• 分子结构分类: 有机化合物 - 有机硫化合物
• 中文名称: 异硫氰酸氯
• 英文名称: chlorine isothiocyanate
• 英文别名: thiocyanogen chloride；chloroisothiocyanate；Chloroimino(sulfanylidene)methane
• CAS: 16681-13-3
• 化学式: CClNS
• 分子量: 93.5367
• InChiKey: KSSNDBTVZHMEJL-UHFFFAOYSA-N

物化性质

• 沸点：
  67.1±23.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 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：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  异硫氰酸氯 、 diphenylantimony chloride 以 二氯甲烷 为溶剂， 以37%的产率得到diphenylantimony dichloride thiocyanate
  参考文献：
  名称：

  Tri- and di-arylantimony(V) thiocyanates and mixed halide thiocyanates; crystal structure of triphenylantimony(V) di-isothiocyanate

  摘要：

  A series of triarylantimony(V) dithiocyanates has been prepared by oxidising the appropriate antimony(III) compound with thiocyanogen. IR and N-14 NMR spectroscopy indicate the presence of terminally N-bonded thiocyanate groups and this has been confirmed by a crystal structure determination for the SbPh(3)(NCS)(2). The asymmetric unit contains three independent trigonal bipyramidal molecules, which differ in the orientations of the axial N-bonded thiocyanates and the phenyl groups in the equatorial plane, and there may be weak C-H ... S interactions.Treatment of SbPh(2)X(3), where X = Br or Cl, with KSCN gave K[SbPh(2)(NCS)(4)] and attempts to prepare SbPh(2)(NCS)(3) and related diphenylantimony(V) mixed halide thiocyanates, SbPh(2)X(4)(NCS)(3-n) where X = Br or Cl and n = 0-2, by treating appropriate diphenylantimony(III) precursors with thiocyanogen or thiocyanogen bromide or chloride gave products which in many cases underwent reorganisation during recrystallisation. Samples of SbPh(2)(NCS)(3), SbPh(2)Br(NCS)(2), SbPh(2)Br(2)(NCS) and SbPh(2)Br(2)(NCS), and SbPh(3)Br(NCS) have, however, been isolated as microcrystalline solids.

  DOI：

  10.1016/0022-328x(95)05775-k
• 作为产物：
  描述：

  3-chloro-4-fluoro-1,2,5-thiadiazole 生成 异硫氰酸氯 、 氯化氰
  参考文献：
  名称：

  ClCNS，ClNCS和NCCNS的生成和光谱鉴定

  摘要：

  四种氯取代的噻二唑（3,4-二氯，3-氯和3-氯-4-氟1,2,5-噻二唑; 3,5-二氯-1,2,4-噻二唑的光解）和3,4-二氰基-1,2,5-噻二唑在惰性固体氩气基质中，通过选定波长254和280 nm的紫外线辐射，在低温下在低温下进行了研究。通过中红外和紫外光谱鉴定光解产物。存在三种新型假卤化物的证据，即氯腈硫化物（ClCNS），异硫氰酸氯（ClNCS）和氰N硫化物（NCCNS）由量子化学计算支持的直接光谱法提供。ClCNS，ClNCS和NCCNS的基态几何形状，振动频率，IR强度和UV激发能是使用B3LYP，CCSD（T）和SAC-CI方法以及aug-cc-pV（T + d）计算得出的Z基集。

  DOI：

  10.1002/chem.201302964

文献信息

• Kartashow W. R., Skorobogatowa E. W., Afanasew P. S., Tschertkow W. A., S+, Zh. organ. khimii, 28 (1992) N 12, S 2477-2482
  作者：Kartashow W. R., Skorobogatowa E. W., Afanasew P. S., Tschertkow W. A., S+

  DOI：——

  日期：——
• Generation and Spectroscopic Identification of ClCNS, ClNCS and NCCNS
  作者：Melinda Krebsz、György Tarczay、Tibor Pasinszki

  DOI：10.1002/chem.201302964

  日期：2013.12.9

  of three novel pseudohalides, namely, chloronitrile sulfide (ClCNS), chlorine isothiocyanate (ClNCS) and cyanogen N‐sulfide (NCCNS), was provided by direct spectroscopic methods supported by quantum chemical calculations. Ground‐state geometries, vibrational frequencies, IR intensities, and UV excitation energies of ClCNS, ClNCS and NCCNS were obtained from calculations using the B3LYP, CCSD(T) and

  四种氯取代的噻二唑（3,4-二氯，3-氯和3-氯-4-氟1,2,5-噻二唑; 3,5-二氯-1,2,4-噻二唑的光解）和3,4-二氰基-1,2,5-噻二唑在惰性固体氩气基质中，通过选定波长254和280 nm的紫外线辐射，在低温下在低温下进行了研究。通过中红外和紫外光谱鉴定光解产物。存在三种新型假卤化物的证据，即氯腈硫化物（ClCNS），异硫氰酸氯（ClNCS）和氰N硫化物（NCCNS）由量子化学计算支持的直接光谱法提供。ClCNS，ClNCS和NCCNS的基态几何形状，振动频率，IR强度和UV激发能是使用B3LYP，CCSD（T）和SAC-CI方法以及aug-cc-pV（T + d）计算得出的Z基集。
• Tri- and di-arylantimony(V) thiocyanates and mixed halide thiocyanates; crystal structure of triphenylantimony(V) di-isothiocyanate
  作者：Glynis E. Forster、Michael J. Begley、D.Bryan Sowerby

  DOI：10.1016/0022-328x(95)05775-k

  日期：1996.1

  A series of triarylantimony(V) dithiocyanates has been prepared by oxidising the appropriate antimony(III) compound with thiocyanogen. IR and N-14 NMR spectroscopy indicate the presence of terminally N-bonded thiocyanate groups and this has been confirmed by a crystal structure determination for the SbPh(3)(NCS)(2). The asymmetric unit contains three independent trigonal bipyramidal molecules, which differ in the orientations of the axial N-bonded thiocyanates and the phenyl groups in the equatorial plane, and there may be weak C-H ... S interactions.Treatment of SbPh(2)X(3), where X = Br or Cl, with KSCN gave K[SbPh(2)(NCS)(4)] and attempts to prepare SbPh(2)(NCS)(3) and related diphenylantimony(V) mixed halide thiocyanates, SbPh(2)X(4)(NCS)(3-n) where X = Br or Cl and n = 0-2, by treating appropriate diphenylantimony(III) precursors with thiocyanogen or thiocyanogen bromide or chloride gave products which in many cases underwent reorganisation during recrystallisation. Samples of SbPh(2)(NCS)(3), SbPh(2)Br(NCS)(2), SbPh(2)Br(2)(NCS) and SbPh(2)Br(2)(NCS), and SbPh(3)Br(NCS) have, however, been isolated as microcrystalline solids.