o-CH3C6H4CO2CH3Cr(CO)3 | 33113-29-0

• 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: o-CH3C6H4CO2CH3Cr(CO)3
• 英文别名: carbon monoxide;chromium;methyl 2-methylbenzoate
• CAS: 33113-29-0；12214-93-6；12109-60-3
• 化学式: C₁₂H₁₀CrO₅
• 分子量: 286.204
• InChiKey: ZJAMHZBDMIHKAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.67
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  29.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  o-CH3C6H4CO2CH3Cr(CO)3 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 以95%的产率得到HO2CC6H4(CH3-2)Cr(CO)3
  参考文献：
  名称：

  Dabard, R.; Meyer, A., Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1967, vol. 264, p. 903 - 906

  摘要：

  DOI：
• 作为产物：
  描述：

  HO2CC6H4(CH3-2)Cr(CO)3 在 重氮甲烷 作用下， 生成 o-CH3C6H4CO2CH3Cr(CO)3
  参考文献：
  名称：

  Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Cr: Org.Verb., 1.6.1.2.2.3, page 224 - 230

  摘要：

  DOI：

文献信息

• Restricted metal-arene and phosphorus-carbon bond rotation in (arene)Cr(CO)2L complexes (L = PPh3, P(o-tolyl)3)
  作者：James A. S. Howell、Michael G. Palin、Patrick McArdle、Desmond Cunningham、Zeev Goldschmidt、Hugo E. Gottlieb、Daphna Hezroni-Langerman

  DOI：10.1021/om00029a030

  日期：1993.5

  (1,4-Di-tert-butylbenzene)Cr(CO)2PPh3 exhibits restricted arene-Cr bond rotation in solution (DELTAG(double dagger)203 = 31.6 kJ mol-1). A series of (arene)Cr(CO)2P(o-tolyl)3 complexes have been prepared which exhibit restricted P-C rotation in solution; in cases where planar chirality is present, diastereoisomers may be observed which differ in the helicity of the exo2 phosphine conformation. Diastereoisomer interconversion and o-tolyl ring exchange occur with very similar activation energies. Crystal structure data: (1,4-di-tert-butylbenzene)Cr(CO)2PPh3, monoclinic, space group P2(1)/n, a = 10.137(1) angstrom, b = 13.992(2) angstrom, c = 20.882(3) angstrom, beta = 96.16(2)-degrees, Z = 4, R(w) = 9.18% for 345 refined parameters and 3643 observed reflections; (p-xylene)Cr(CO)2P(o-tolyl)3, monoclinic, space group P2(1)/n, a = 8.552(1) angstrom, b = 17.410(2) angstrom, c = 17.558(2) angstrom, beta = 91.95(2)-degrees, Z = 4, R(w) = 9.96% for 317 defined parameters and 3392 observed reflections; (benzene)Cr-(CO)2P(M-tolyl)3, monoclinic, space group P2(1)/n, a = 11.120(3) angstrom, b = 11.227(1) angstrom, c = 20.289(4) angstrom, beta = 100.63(2)-degrees, Z = 4, R(w) = 6.49% for 299 defined parameters and 3127 observed reflections.

  (1,4-二叔丁基苯)[Cr(CO)₂PPh₃]在溶液中显示出受限的苯环-铬键旋转（ΔG‡(203) = 31.6 kJ·mol⁻¹）。一系列(arene)Cr(CO)₂P(o-tolyl)₃配合物已被制备，这些化合物在溶液中表现出受限的P-C键旋转；在存在平面手性的情况下，可能观察到非对映异构体，这些非对映异构体在exo²配位的磷配体构型的扭向性方面有所不同。非对映异构体的互变和o-tolyl环交换具有非常相似的活化能。晶体结构数据：(1,4-二叔丁基苯)Cr(CO)₂PPh₃，单斜晶系，空间群P2(1)/n，a = 10.137(1) Å，b = 13.992(2) Å，c = 20.882(3) Å，β = 96.16(2)°，Z = 4，R(w) = 9.18%（基于345个精修参数和3643个观测反射峰）；(p-xylene)Cr(CO)₂P(o-tolyl)₃，单斜晶系，空间群P2(1)/n，a = 8.552(1) Å，b = 17.410(2) Å，c = 17.558(2) Å，β = 91.95(2)°，Z = 4，R(w) = 9.96%（基于317个定义参数和3392个观测反射峰）；(benzene)Cr(CO)₂P(M-tolyl)₃，单斜晶系，空间群P2(1)/n，a = 11.120(3) Å，b = 11.227(1) Å，c = 20.289(4) Å，β = 100.63(2)°，Z = 4，R(w) = 6.49%（基于299个定义参数和3127个观测反射峰）。
• Synthesis of axially chiral N,N-diethyl 2,6-disubstituted benzamides utilizing planar chiral (arene)chromium complexes
  作者：Hiroshige Koide、Motokazu Uemura、Motokazu Uemura

  DOI：10.1039/a806064i

  日期：——

  Axially chiral N,N-diethyl 2,6-disubstituted benzamides are prepared stereoselectively in an optically active form from a planar chiral (arene)chromium complex.

  轴向手性 N,N-二乙基 2,6-二取代苯甲酰胺是由平面手性（芳烃）铬配合物立体选择性地制备成光学活性形式。
• Stereoselective reactivity of diastereotopic carbon–carbon triple bonds induced by chiral orthosubstituted arene tricarbonyl chromium complexes. Diastereoselective Co2(CO)8 complexation and LiAlH4 reduction
  作者：Bertrand Caro、Marie-Claude Sénéchal-Tocquer、Françoise Robin-Le Guen、Pascal LePoul

  DOI：10.1016/s0022-328x(99)00187-4

  日期：1999.8

  The diastereoselective Co2(CO)8 complexation and LiAlH4 reduction of diastereotopic carbon–carbon triple bond, induced by chiral ortho substituted arene tricarbonylchromium complexes is described. The relative configuration of the obtained diastereoisomers are determined unequivocally by X-ray crystallography, 1H-NMR and transition state analysis.

  描述了由手性邻位取代的芳烃三羰基铬络合物诱导的非对映选择性的Co 2（CO）8络合和LiAlH 4还原非对位碳-碳三键。通过X射线晶体学，1 H-NMR和过渡态分析明确地确定了所获得的非对映异构体的相对构型。
• Preparation of aromatic group vi-b metal tricarbonyls
  申请人：ETHYL CORP

  公开号：US03381023A1

  公开（公告）日：1968-04-30
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Cr: Org.Verb., 1.6.1.2.2.3, page 224 - 230
  作者：

  DOI：——

  日期：——