苯甲酸,4-氯-,2,2-二甲基丙基酯 | 137521-79-0

• 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: 苯甲酸,4-氯-,2,2-二甲基丙基酯
• 英文名称: 2,2-dimethyl-1-propanol-mono(p-chloro-benzoate)
• 英文别名: Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester；2,2-dimethylpropyl 4-chlorobenzoate
• CAS: 137521-79-0
• 化学式: C₁₂H₁₅ClO₂
• 分子量: 226.703
• InChiKey: QTLVTXLJUYHSEO-UHFFFAOYSA-N

物化性质

• 沸点：
  279.9±13.0 °C(Predicted)
• 密度：
  1.103±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  苯甲酸,4-氯-,2,2-二甲基丙基酯 在 potassium fluoride 作用下， 以 环丁砜 为溶剂， 反应 5.5h， 以10%的产率得到neopentyl p-fluorobenzoate
  参考文献：
  名称：

  通过直接卤素交换方便地合成氟代苯甲酸酯

  摘要：

  研究了在热稳定的相转移催化剂存在下氯苯甲酸酯与氟化钾的反应。氟化产物的产率在很大程度上取决于所用基材的结构。

  DOI：

  10.1016/s0022-1139(00)82349-0
• 作为产物：
  描述：

  新戊醇 、 对氯苯甲酸 在 硫酸 作用下， 以 甲苯 为溶剂， 以93%的产率得到苯甲酸,4-氯-,2,2-二甲基丙基酯
  参考文献：
  名称：

  Caron, Stephane; Hawkins, Joel M., Journal of Organic Chemistry, 1998, vol. 63, # 7, p. 2053 - 2055

  摘要：

  DOI：

文献信息

• METHOD FOR MANUFACTURING CONJUGATED AROMATIC COMPOUND
  申请人：Oda Seiji

  公开号：US20110275859A1

  公开（公告）日：2011-11-10

  A method for manufacturing a conjugated aromatic compound comprising reacting an aromatic compound (A) wherein one or two leaving groups selected from the group consisting of an iodine atom, a bromine atom and a chlorine atom are bonded to an aromatic ring and the aromatic compound (A) does not have (c1) a group represented by the following formula (10): wherein A 1 represents a C1-C20 alkoxy group etc.; (g1) a C1-C20 alkyl group which may be substituted with a fluorine atom etc.; and (h1) a C2-C20 acyl group which may be substituted with a fluorine atom etc., at the neighboring carbon atom to the carbon atom to which the leaving group is bonded, with an aromatic compound (A) having the same structure as that of the above-mentioned aromatic compound (A) or an aromatic compound (B) wherein the aromatic compound (B) is structurally different from the above-mentioned aromatic compound (A), one or two leaving groups selected from the group consisting of an iodine atom, a bromine atom and a chlorine atom are bonded to an aromatic ring and the aromatic compound (B) does not have the above-mentioned (c1), (g1) and (h1) at the neighboring carbon atom to the carbon atom to which the leaving group is bonded, in the presence of (i) a nickel compound, (ii) a metal reducing agent, (iii) at least one ligand (L1) selected from the group consisting of a 2,2′-bipyridine compound having at least one electron-withdrawing group and having no substituent at 3-, 6-, 3′- and 6′-positions, and a 1,10-phenanthroline compound having at least one electron-withdrawing group and having no substituent at 2- and 9-positions, and (iv) at least one ligand (L2) selected from the group consisting of a 2,2′-bipyridine compound having at least one electron-releasing group and having no substituent at 3-, 6-, 3′- and 6′-positions, and a 1,10-phenanthroline compound having at least one electron-releasing group and having no substituent at 2- and 9-positions.

  一种制备共轭芳香化合物的方法，包括将含有一个或两个离去基团的芳香化合物（A）与含有相同结构的上述芳香化合物（A）或结构不同的芳香化合物（B）反应，其中这些离去基团选自碘原子、溴原子和氯原子，与芳香环结合，而芳香化合物（A）没有以下式（10）所代表的基团：其中A1代表C1-C20烷氧基等；（g1）代表C1-C20烷基基团，可能被氟原子等取代；以及（h1）代表C2-C20酰基基团，可能被氟原子等取代，与离去基团结合的碳原子的相邻碳原子处没有上述（c1）、（g1）和（h1），在（i）镍化合物、（ii）金属还原剂、（iii）从2,2′-联吡啶化合物和1,10-邻菲啰啉化合物中选择的至少一种配体（L1），具有至少一个吸电子基团且在3-、6-、3′-和6′-位置没有取代基，以及（iv）从2,2′-联吡啶化合物和1,10-邻菲啰啉化合物中选择的至少一种配体（L2），具有至少一个释电子基团且在3-、6-、3′-和6′-位置没有取代基团的情况下，在上述离去基团结合的碳原子的相邻碳原子处进行反应。
• CARBACEPHEM BETA-LACTAM ANTIBIOTICS
  申请人：Wagman Allan Scott

  公开号：US20110224186A1

  公开（公告）日：2011-09-15

  Carbacephem β-lactam antibiotics having the following chemical structure (I) are disclosed: including stereoisomers, pharmaceutically acceptable salts, esters and prodrugs thereof, wherein Ar 2 , X, R 1 and R 2 are as defined herein. The compounds are useful for the treatment of bacterial infections, in particular those caused by methicillin-resistant Staphylococcus spp.
• US4288335A
  申请人：——

  公开号：US4288335A

  公开（公告）日：1981-09-08
• US8598349B2
  申请人：——

  公开号：US8598349B2

  公开（公告）日：2013-12-03
• A convenient synthesis of fluorobenzoic acid esters via direct halogen exchange
  作者：Yasuo Yoshida、Osamu Furusawa、Yoshikazu Kimura

  DOI：10.1016/s0022-1139(00)82349-0

  日期：1991.7

  The reaction of chlorobenzoic acid esters with potassium fluoride in the presence of thermally stable phase-transfer catalysts was investigated. The yields of fluorinated products strongly depended on the structure of the substrates employed.

  研究了在热稳定的相转移催化剂存在下氯苯甲酸酯与氟化钾的反应。氟化产物的产率在很大程度上取决于所用基材的结构。