2-(2'-羧基-4'-硝基苯基)-2-甲基丙酸 | 67159-80-2

• 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: 2-(2'-羧基-4'-硝基苯基)-2-甲基丙酸
• 英文名称: 2-(2'-carboxy-4'-nitrophenyl)-2-methylpropanoic acid
• 英文别名: 2-(2-carboxy-4-nitro-phenyl)-2-methyl-propionic acid；2-(2-Carboxy-4-nitro-phenyl)-2-methyl-propionsaeure；2-(2-Carboxypropan-2-yl)-5-nitrobenzoic acid
• CAS: 67159-80-2
• 化学式: C₁₁H₁₁NO₆
• 分子量: 253.211
• InChiKey: KYDYTVIARWBLHV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(2'-羧基-4'-硝基苯基)-2-甲基丙酸 在 硫酸 、 溶剂黄146 作用下， 生成 4,4-dimethyl-7-nitro-isochroman-1,3-dione
  参考文献：
  名称：

  THE REACTIONS AND ENOLIZATION OF CYCLIC DIKETONES. V. (1) SOME CARBONYL REACTIONS

  摘要：

  DOI：

  10.1021/jo01204a005
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide 、 双氧水 作用下， 生成 2-(2'-羧基-4'-硝基苯基)-2-甲基丙酸
  参考文献：
  名称：

  THE REACTIONS AND ENOLIZATION OF CYCLIC DIKETONES. V. (1) SOME CARBONYL REACTIONS

  摘要：

  DOI：

  10.1021/jo01204a005

文献信息

• ——
  作者：W. John Cooper、Tyler N. Smith、Andrea K. Barker、Jason A. Webb、Edward J. Valente

  DOI：10.1023/a:1024226029750

  日期：——

  Crystal and molecular structures for aryl- and benzyl-substituted 3-hydroxy-3,4-dihydroisobenzopyran- 1-one are described. For the 4,4-dimethyl derivative, two monoclinic modifications are produced on sublimation: (1) P2(1)/c, a = 23: 668(6) Angstrom; b = 11.749(4) Angstrom; c = 7.215( 2) Angstrom; beta = 96.70(2) degrees; V = 1992: 6(10) Angstrom(3); (2) P2(1)/c, a = 11.509(4) Angstrom, b =12.429( 4) Angstrom, c = 6.933(2) Angstrom, beta = 91.12(3) degrees, V = 991.6( 6) Angstrom. In both, hydroxy groups are pseudoaxial, and molecules form dimeric complementary but noncooperative hydrogen bonds. In the 6-methoxy derivative (3), P2(1)/c; a = 14.185(7) Angstrom; b = 4.105( 4) Angstrom; c = 15.598(13) Angstrom; beta = 98.59(6) degrees; V = 898.1(10) Angstrom(3), the hydroxy group is pseudoequatorial, and the intermolecular hydrogen bonding forms infinite chains. In the 4,4-dimethyl-7-nitro derivative (4), C2/c, a = 19.365(4), b = 8.425(2), c = 13.464(4), beta = 92.62(2), V = 2194.2(7) Angstrom(3), the hydroxy group is pseudoaxial, and the intermolecular hydrogen bonding forms chains. Compared to the unmethylated compounds, the interbond angles within the ring at the dimethylated carbon are contracted.
• SMITH J. G.; MASSICOTTE M. P., ORG. PREP. AND PROCED. INT., 1978 10, NO 3, 123-131
  作者：SMITH J. G.、 MASSICOTTE M. P.

  DOI：——

  日期：——
• THE REACTIONS AND ENOLIZATION OF CYCLIC DIKETONES. V. (1) SOME CARBONYL REACTIONS
  作者：C. F. KOELSCH、C. D. LeCLAIRE

  DOI：10.1021/jo01204a005

  日期：1941.7