2',6'-difluorophenyl acetate | 36914-78-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: 2',6'-difluorophenyl acetate
• 英文别名: 2,6-Difluorophenyl acetate；Phenol, 2,6-difluoro-, acetate；(2,6-difluorophenyl) acetate
• CAS: 36914-78-0
• 化学式: C₈H₆F₂O₂
• mdl: MFCD12913335
• 分子量: 172.131
• InChiKey: DQPGSVFUEXLEFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2',6'-difluorophenyl acetate 在 三氯化铝 作用下， 以 硝基苯 为溶剂， 反应 5.0h， 以52%的产率得到3’,5’-二氟-4’-羟基苯乙酮
  参考文献：
  名称：

  五氟苄氧基单至四氟苯乙酮的合成

  摘要：

  五氟苄氧基苯乙酮是通过2'，3'，4'，5'，6'-五氟苯乙酮和2'，3'，4'，5'-四氟苯乙酮与五氟苄醇（PFBA）在回流甲苯中在相转移条件下反应形成的。这提供了七个新的此类苯乙酮。通过使对羟基苯乙酮与五氟苄基溴反应合成五氟苄氧基取代的单苯乙酮和二氟苯乙酮。

  DOI：

  10.1016/0022-1139(93)02931-4
• 作为产物：
  描述：

  2,6-二氟苯酚 在 三氯化铝 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成 2',6'-difluorophenyl acetate
  参考文献：
  名称：

  Unusual reactivity of pentafluorobenzyl aromatic ethers under friedel-crafts reaction conditions

  摘要：

  A pentafluorobenzyl (PFBz) ether of 2,6-dimethylphenol undergoes a PFBz rearrangement, which appears to be intermolecular, yielding a 2:3 ratio of meta to para migration. Only ether bond cleavage takes place in a corresponding PFBz ether of 2,6-difluorophenol. Both sets of products are unusual, and it is suggested that they are both due to high reactivity of the PFBz-oxy moiety with the AlCl3 catalyst.

  DOI：

  10.1016/s0040-4039(00)79239-2

文献信息

• Transfer of a positively charged acyl group between substituted phenolate ion nucleophiles: the brønsted β for the calibrating equilibrium for N-methylisonicotinyl (4-carbonyl-N-methylpyridinium) transfer
  作者：Matthew J. Colthurst、Matilde Nanni、Andrew Williams

  DOI：10.1039/p29960002285

  日期：——

  measured for the reaction of substituted phenolate ions with aryl acetate esters and with aryl N-methylisonicotinate esters in aqueous solution. A new method is demonstrated for determining βeq for group transfer from 4-nitrophenyl esters; it employs the rate constant for the reaction of 2,6-difluorophenolate ion with substituted phenyl ester as a surrogate for the reactivity of the 4-nitrophenolate ion

  已经测量了在水溶液中取代酚盐离子与乙酸芳基酯和与芳基N-甲基异烟酸酯的反应的速率常数。一种新方法被证明用于确定β当量从4-硝基苯基酯基转移; 它采用的速率常数的反应2,6- difluorophenolate离子取代的苯基酯作为4-硝基苯酚盐离子和产量的反应性的替代β当量= 1.55为Ñ -methylisonicotinyl转移反应。苯甲酸根离子对4-硝基苯基N-甲基异烟酸根酸酯的进攻速率常数的布朗斯台德图在p K a范围内是线性的值从5.5到10，并为该反应的协调位移机制提供了很好的证据。所述的反应性Ñ -methylisonicotinate酯酚离子是比相应的乙酸酯的大约300次，但较大的β NUC值（0.90与0.74比较）提出了一种“后面”过渡结构。所述的校准β与对应的值β当量给出莱弗勒α NUC为= 0.58和0.42 Ñ -methylisonicotinate和乙酸分别，与
• Development of pH-activatable fluorescent probes for rapid visualization of metastatic tumours and fluorescence-guided surgery <i>via</i> topical spraying
  作者：Xiaoxin Li、Peng Wu、Wenwen Cao、Hu Xiong

  DOI：10.1039/d1cc04408g

  日期：——

  A pH-activatable probe has been developed for rapid cancer detection including tiny metastases less than 2 mm via topical spraying, further improving surgical resection.

  已开发出一种pH可激活的探针，可通过局部喷洒快速检测包括小于2毫米的微小转移灶在内的癌症，进一步提高手术切除效果。
• METHOD OF MANUFACTURING PYRIDAZINONE COMPOUND
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20160060225A1

  公开（公告）日：2016-03-03

  A compound represented by formula (2) wherein X represents a hydrogen atom, a fluorine atom, a chlorine atom or a bromine atom, and Y represents a hydrogen atom, a fluorine atom, a chlorine atom or a bromine atom, is reacted with a brominating agent and an alkanol having 1 to 6 carbon atoms in the presence of a base to obtain a compound represented by formula (3) wherein R represents a C1 to C6 alkyl group, and X and Y represent the same meaning as described above, and then the compound represented by the formula (3) is reacted with hydrazine, whereby a compound represented by formula (1) wherein X and Y represent the same meaning as described above, which is useful as a production intermediate of a fungicide, can be obtained.

  将式（2）表示的化合物，其中X代表氢原子、氟原子、氯原子或溴原子，Y代表氢原子、氟原子、氯原子或溴原子，与溴化剂和具有1至6个碳原子的烷醇在碱的存在下反应，得到式（3）表示的化合物，其中R代表C1至C6烷基基团，X和Y表示如上所述的相同含义，然后将式（3）表示的化合物与肼反应，从而得到式（1）表示的化合物，其中X和Y表示如上所述的相同含义，可用作杀菌剂的生产中间体。
• Structure-reactivity correlations for reactions of substituted phenolate anions with acetate and formate esters
  作者：Dimitrios Stefanidis、Sayeon Cho、Sirano Dhe-Paganon、William P. Jencks

  DOI：10.1021/ja00058a006

  日期：1993.3

  substituted phenolate anions with m-nitrophenyl, p-nitrophenyl, and 3,4-dinitrophenyl formates follow nonlinear BrOnsted-type correlations that might be taken as evidence for a change in the rate-limiting step of a reaction that proceeds through a tetrahedral addition intermediate. However, the correlation actually represents two different BrOnsted lines that are defined by meta- and para-substituted phenolate

  取代苯酚阴离子与间硝基苯基、对硝基苯基和 3,4-二硝基苯基甲酸酯的反应遵循非线性 BrOnsted 型相关性，可以作为反应的限速步骤发生变化的证据。四面体加成中间体。然而，相关性实际上代表了两个不同的布朗斯特线，它们由间位和对位取代的苯酚阴离子以及间位和对位取代的邻氯苯酚阴离子定义。在 ΔpK=0 时，在每一类 BrOnsted 相关性中攻击和离开酚酸阴离子的 BrOnsted 斜率没有可检测的变化，这支持了乙酰基和甲酰基转移反应的协调机制
• Urea Derivative
  申请人：Kurata Hitoshi

  公开号：US20070249620A1

  公开（公告）日：2007-10-25

  The present invention relates to a urea derivative or a pharmacologically acceptable salt thereof having an excellent DGAT inhibitory effect. A urea derivative having the formula: [wherein R 1 is a C 6 -C 10 aryl group which may be independently mono- to pentasubstituted by a group selected from Substituent Group a or others; R is a C 6 -C 10 aryl group which may be independently mono- to pentasubstituted by a group selected from Substituent Group a or others; E is a group having the formula (II) or the formula (III) (wherein R 3 is a hydrogen atom or others; R 4 and R 5 , which are the same or different, are a hydrogen atom or others; X and U, which are the same or different, are a group represented by the formula CH or others; m and n, which are the same or different, are I or another number) or others; and A is a group represented by the formula —NH—C(═O)— or others], or a pharmacologically acceptable salt thereof.

  本发明涉及一种具有出色DGAT抑制作用的脲衍生物或其药理学上可接受的盐。其中，该脲衍生物具有以下公式：[式中，R1是C6-C10芳基，可以独立地被来自置换基团a或其他的基团单独到五重取代；R是C6-C10芳基，可以独立地被来自置换基团a或其他的基团单独到五重取代；E是具有公式（II）或公式（III）的基团（其中，R3是氢原子或其他；R4和R5相同或不同，是氢原子或其他；X和U相同或不同，是由公式CH或其他表示的基团；m和n相同或不同，是I或其他数字）或其他；A是由公式—NH—C(═O)—或其他表示的基团]，或其药理学上可接受的盐。