3-(氯甲基)-5-硝基苯甲酸甲酯 | 142320-39-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-(氯甲基)-5-硝基苯甲酸甲酯
• 英文名称: 3-carbomethoxy-5-nitrobenzyl chloride
• 英文别名: 3-chloromethyl-5-nitro-benzoic acid methyl ester；Methyl 3-(chloromethyl)-5-nitrobenzoate
• CAS: 142320-39-6
• 化学式: C₉H₈ClNO₄
• 分子量: 229.62
• InChiKey: SOYXACQYGFPAPD-UHFFFAOYSA-N

物化性质

• 沸点：
  378.7±32.0 °C(Predicted)
• 密度：
  1.376±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险类别：
  8
• 危险性防范说明：
  P264,P270,P271,P280,P303+P361+P353,P304+P340,P305+P351+P338,P310,P330,P331,P363,P403+P233,P501
• 危险品运输编号：
  3261
• 危险性描述：
  H302,H314
• 包装等级：
  II

反应信息

• 作为反应物：
  描述：

  3-(氯甲基)-5-硝基苯甲酸甲酯 在 吡啶 、 potassium hydrogencarbonate 、 sodium iodide 、 tin(ll) chloride 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 27.0h， 生成
  参考文献：
  名称：

  Calixarenes. 27. Synthesis, characterization, and complexation studies of double-cavity calix[4]arenes

  摘要：

  The ease with which calix[4]arenes can be selectively substituted at the distal phenolic oxygens is employed to advantage to build a second cavity and create two classes of ''double-cavity calixarenes''. Through the use of 3,5-dinitrobenzoyl chloride, 3-nitro-5-carbomethoxybenzoyl chloride, 3,5-dinitrobenzyl chloride, or 3-nitro-5-carbomethoxybenzyl chloride the diesters 2 and 16, diethers 3 and 17, and ether-ester 10 have been prepared. The second cavity is built by reduction of the nitro groups to amino groups to give compounds 4, 5, 13, 18, and 19 followed by treatment with a diacyl chloride. The products obtained from 4, 5, and 13 are double-spanned double-cavity calix[4]arenes; those from 18 and 19 are single-spanned double-cavity calix[4]arenes. A study of the complexation characteristics of the double-spanned double-cavity calixarenes (6, 7, and 14) shows the diester double-cavity calix[4]arene 6 to be the most effective of the three in forming complexes with acidic compounds (i.e., phenols and carboxylic acids) as well as basic compounds (i.e., pyridines, imidazoles, aliphatic amines). The K(assoc) values range from < 5 to 55 M-1 and are dependent both on the shape and the acidity or basicity of the guest. Several lines of evidence, including molecular modeling studies, indicate that complexation occurs at the side rather than the bottom of the host molecule, providing an explanation for the differences in K(assoc) for various pairs of guests and also establishing the rationale for the synthesis of the single-spanned double-cavity calix[4]arenes (20, 21) which form quite strong complexes (K(assoc) > 10(3)) with certain guests such as resorcinol.

  DOI：

  10.1021/jo00042a038
• 作为产物：
  描述：

  3-(羟基甲基)-5-硝基苯甲酸甲酯 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 以92%的产率得到3-(氯甲基)-5-硝基苯甲酸甲酯
  参考文献：
  名称：

  [EN] PHENYL-SULFAMATES AS AROMATASE INHIBITORS
  [FR] PHENYL-SULFAMATES EN TANT QU'INHIBITEURS DE L'AROMATASE

  摘要：

  提供了一个化合物的结构式（I），其中X、Y和Z分别独立地是一个可选的连接基团；R是一个环系统；R2从烃基团、氧烃基团、氰基（CN）、硝基（-NO2）和卤素中选择；R3和R4分别独立地从氢和烃基团中选择，环A和B分别独立地可进一步取代。

  公开号：

  WO2005118560A1

文献信息

• Phenyl-sulfamates as aromatase inhibitors
  申请人：Lawrence Woo Wai Lok

  公开号：US20070117855A1

  公开（公告）日：2007-05-24

  There is provided a compound of Formula I wherein X, Y and Z are each independently of each other an optional linker group; R 1 is a ring system; R 2 is selected from hydrocarbyl groups, oxyhydrocarbyl groups, cyano (—CN), nitro (—NO 2 ) and halogens; R 3 and R 4 are independently selected from H and hydrocarbyl, ring A and B are independently optionally further substituted.

  提供了一种化合物I，其中X、Y和Z各自独立地是可选的连接基团；R1是一个环系统；R2从烃基，氧烃基，氰基（-CN），硝基（-NO2）和卤素中选择；R3和R4独立地选择自H和烃基，环A和B独立地可选地进一步取代。
• PHENYL-SULFAMATES AS AROMATASE INHIBITORS
  申请人：Woo Lok Wai Lawrence

  公开号：US20110021586A1

  公开（公告）日：2011-01-27

  There is provided a compound of Formula I wherein X, Y and Z are each independently of each other an optional linker group; R 1 is a ring system; R 2 is selected from hydrocarbyl groups, oxyhydrocarbyl groups, cyano (—CN), nitro (—NO 2 ) and halogens; R 3 and R 4 are independently selected from H and hydrocarbyl, ring A and B are independently optionally further substituted.

  提供一种公式为I的化合物，其中X、Y和Z各自独立地为可选的连接基团；R1是一个环系；R2选择自烃基团、氧烃基团、氰基（—CN）、硝基（—NO2）和卤素；R3和R4独立地选择自H和烃基团，环A和B独立地可选地进一步取代。
• US7763642B2
  申请人：——

  公开号：US7763642B2

  公开（公告）日：2010-07-27
• US8470860B2
  申请人：——

  公开号：US8470860B2

  公开（公告）日：2013-06-25
• [EN] PHENYL-SULFAMATES AS AROMATASE INHIBITORS<br/>[FR] PHENYL-SULFAMATES EN TANT QU'INHIBITEURS DE L'AROMATASE
  申请人：STERIX LTD

  公开号：WO2005118560A1

  公开（公告）日：2005-12-15

  There is provided a compound of Formula (I) wherein X, Y and Z are each independently of each other an optional linker group; R, is a ring system; R2 is selected from hydrocarbyl groups, oxyhydrocarbyl groups, cyano (CN), nitro (-NO2) and halogens; R3 and R4 are independently selected from H and hydrocarbyl, ring A and B are independently optionally further substituted.

  提供了一个化合物的结构式（I），其中X、Y和Z分别独立地是一个可选的连接基团；R是一个环系统；R2从烃基团、氧烃基团、氰基（CN）、硝基（-NO2）和卤素中选择；R3和R4分别独立地从氢和烃基团中选择，环A和B分别独立地可进一步取代。