5-Bromo-2-(1,1-dimethylethyl)-1-methoxybenzene | 30788-02-4

• 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: 5-Bromo-2-(1,1-dimethylethyl)-1-methoxybenzene
• 英文别名: 2-tert-butyl-5-bromoanisole；5-Brom-2-tert-butyl-anisol；5-bromo-2-tert-butyl-anisole；4-Bromo-1-tert-butyl-2-methoxybenzene
• CAS: 30788-02-4
• 化学式: C₁₁H₁₅BrO
• 分子量: 243.143
• InChiKey: OZVLSRZWPYBLDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  5-Bromo-2-(1,1-dimethylethyl)-1-methoxybenzene 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 以90%的产率得到5-溴-2-(2-甲基-2-丙基)苯酚
  参考文献：
  名称：

  Synthesis and Structure of 2,2'-Dihydroxybenzophenones and 1,8-Dihydroxyfluorenones

  摘要：

  Derivatives of 2,2'-dihydroxybenzophenone and 1,8-dihydroxyfluorenone are interesting because their structures juxtapose a carbonyl group and two hydroxyl groups, thereby permitting them to be used to study the double electrophilic activation of carbonyl compounds by Lewis and Bronsted acids. Efficient syntheses of selected 2,2'-dihydroxybenzophenones 2a,b and 1,8-dihydroxyfluorenones 3a-c are described. Spectroscopic and X-ray crystallographic studies show that the carbonyl oxygen atom in each series of compounds accepts two approximately symmetric intramolecular hydrogen bonds. This observation illustrates the ability of carbonyl compounds to interact simultaneously with multiple electrophilic sites.

  DOI：

  10.1021/jo00104a040
• 作为产物：
  描述：

  间溴苯酚 在 aluminum (III) chloride 、 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 10.0h， 生成 5-Bromo-2-(1,1-dimethylethyl)-1-methoxybenzene
  参考文献：
  名称：

  PYRIDAZINONE COMPOUNDS WHICH MODULATE MUTANT PROTEINS FOR TREATING RESPIRATORY DISEASES

  摘要：

  The present disclosure relates to pyridazinone compound of the Formula (I) for the treatment of respiratory diseases, such as, chronic obstructive pulmonary disease (COPD), cystic fibrosis, cancer, Long QT syndrome or Dravet syndrome, which arise as a result of mis-folded or mis-shaped proteins.

  公开号：

  WO2024040350A1

文献信息

• PYRIDONE COMPOUNDS AND AGRICULTURAL AND HORTICULTURAL FUNGICIDES CONTAINING THE SAME AS ACTIVE INGREDIENTS
  申请人：MITSUI CHEMICALS AGRO, INC.

  公开号：US20200172486A1

  公开（公告）日：2020-06-04

  Provided are a pyridone compound represented by Formula (1): wherein R1 represents a C1-C6 alkyl group which may be substituted, etc., R2 represents a halogen atom, a cyano group, etc., R3 and R4 are independent to each other, and each represents a hydrogen atom, a C1-C6 alkyl group which may be substituted, etc., or in combination with the nitrogen atom to which they are bonded form a pyrrolidinyl group, a piperidinyl group, etc., which may be substituted, Y represents a phenyl group which may be substituted, etc., X represents an oxygen atom or a sulfur atom, and an agricultural and horticultural fungicide containing the same as an active ingredient.

  提供的是由化学式（1）表示的吡啶酮化合物： 其中 R1代表一个可能被取代的C1-C6烷基，等等， R2代表一个卤素原子，一个氰基，等等， R3和R4彼此独立，每个代表一个氢原子，一个可能被取代的C1-C6烷基，等等，或者与它们结合的氮原子形成一个可能被取代的吡咯啉基团，一个哌啶基团，等等， Y代表一个可能被取代的苯基，等等， X代表一个氧原子或硫原子， 以及含有该化合物作为活性成分的农业和园艺用杀菌剂。
• Synthesis and Physical Properties of Trioxotriangulene Having Methoxy and Hydroxy Groups at α-Positions: Electronic and Steric Effects of Substituent Groups and Intramolecular Hydrogen Bonds
  作者：Tsuyoshi Murata、Yosuke Yamamoto、Akira Ueda、Tomoaki Ise、Daisuke Shiomi、Kazunobu Sato、Takeji Takui、Yasushi Morita

  DOI：10.1021/acs.joc.1c00880

  日期：2021.8.6

  12-trioxotriangulene (TOT) neutral radical derivatives having three methoxy and hydroxy groups at the α-positions were synthesized, and the substituent effects on the electronic spin and redox properties were elucidated in the theoretical and experimental methods. Due to the small SOMO coefficients at the α-positions of TOT, the methoxy groups in the TOT neutral radical had negligible effects on the electronic

  合成了新的4,8,12-三氧三环烯( TOT )中性自由基衍生物，在α位具有三个甲氧基和羟基，并通过理论和实验方法阐明了取代基对电子自旋和氧化还原性能的影响。由于在的α位上的小SOMO系数TOT在中，甲氧基TOT中性自由基对电子自旋结构和氧化还原能力的影响可以忽略不计。另一方面，甲氧基极大地增加了在 α 位具有大系数的 LUMO 能量，从而导致阴离子物种的氧化还原波的显着负电位偏移，包括二价阴离子和三价阴离子物种。将甲氧基转化为羟基会导致TOT的电子结构发生巨大变化，其中羟基和氧代基团之间的分子内氢键强烈吸引了TOT上的负电荷。骨骼。单阴离子物种的 HOMO 能量显着降低，导致 HOMO-LUMO 跃迁的蓝移和氧化还原电位的阳极位移。此外，由于空间排斥比甲氧基小，羟基衍生物表现出更平面的分子结构和强大的π堆积能力。
• Pyridone compounds and agricultural and horticultural fungicides containing the same as active ingredients
  申请人：MITSUI CHEMICALS AGRO, INC.

  公开号：US11117863B2

  公开（公告）日：2021-09-14

  Provided are a pyridone compound represented by Formula (1): wherein R1 represents a C1-C6 alkyl group which may be substituted, etc., R2 represents a halogen atom, a cyano group, etc., R3 and R4 are independent to each other, and each represents a hydrogen atom, a C1-C6 alkyl group which may be substituted, etc., or in combination with the nitrogen atom to which they are bonded form a pyrrolidinyl group, a piperidinyl group, etc., which may be substituted, Y represents a phenyl group which may be substituted, etc., X represents an oxygen atom or a sulfur atom, and an agricultural and horticultural fungicide containing the same as an active ingredient.

  本发明提供了一种由式（1）表示的吡啶酮化合物： 其中 R1 代表可被取代的 C1-C6 烷基等 R2 代表卤素原子、氰基等、 R3 和 R4 相互独立，各自代表氢原子、可被取代的 C1-C6 烷基等，或与所键合的氮原子结合形成可被取代的吡咯烷基、哌啶基等、 Y 代表可被取代的苯基等、 X 代表氧原子或硫原子、 以及含有相同活性成分的农用和园艺杀真菌剂。
• NITRO MUSKS. I. ISOMERS, HOMOLOGS, AND ANALOGS OF MUSK AMBRETTE
  作者：M. S. CARPENTER、W. M. EASTER、T. F. WOOD

  DOI：10.1021/jo01144a011

  日期：1951.4
• OXAZINE MONOACYLGLYCEROL LIPASE (MAGL) INHIBITORS
  申请人：F. Hoffmann-La Roche AG

  公开号：EP3768684A1

  公开（公告）日：2021-01-27