4-溴-2,6-二甲基苯甲醛 | 5769-33-5

• 物质功能分类: 有机原料 - 醛类化合物
• 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: 4-溴-2,6-二甲基苯甲醛
• 中文别名: 2,6-二甲基-4-溴苯甲醛
• 英文名称: 4-bromo-2,6-dimethylbenzaldehyde
• 英文别名: 2,6-dimethyl-4-bromobenzaldehyde；2,6-Dimethyl-4-brom-benzaldehyd
• CAS: 5769-33-5
• 化学式: C₉H₉BrO
• 分子量: 213.074
• InChiKey: JFRPWJDOGGLZFS-UHFFFAOYSA-N

物化性质

• 沸点：
  137-139 °C(Press: 12 Torr)
• 密度：
  1.422±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2913000090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-2,6-dimethylbenzaldehyde
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 4-Bromo-2,6-dimethylbenzaldehyde
CAS number: 5769-33-5

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H9BrO
Molecular weight: 213.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-溴-2,6-二甲基苯甲醛 在 对甲苯磺酸 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 18.0h， 生成 2-(2,6-dimethyl-4-cyanophenyl)-1,3-dioxolane
  参考文献：
  名称：

  卟啉构建模块，用于生物有机模型系统的模块化构建

  摘要：

  我们概述了含卟啉模型系统的共价组装的模块化构建基块策略。卟啉二聚体，染料-卟啉二联体和多卟啉阵列的合成的分子设计问题已被用于指导这种方法的发展。主要的设计限制是要在非酸性非金属化条件下在稀溶液中实现游离碱和/或金属卟啉构件的定向偶联。已合成了一组24个卟啉构件。使用两步式一瓶室温卟啉合成法，通过使取代的苯甲醛与吡咯反应来制备卟啉。描述了生成7种取代醛的途径。每种卟啉带有一个或四个官能团，并且为了保持更高的溶解度，许多卟啉也对面部有影响。符合设计标准的12个官能团包括可以直接在偶联反应中反应的官能团，例如活性酯，α-氯乙酰胺基，苯甲酰基和碘基，以及在偶联之前需要脱保护的其他官能团，例如邻苯二甲酰亚胺基甲基，FMOC-脯氨酰，三甲基甲硅烷基乙炔基，二硫杂环戊烷，甲氧基羰基和三甲基甲硅烷基乙氧基羰基。已经探索了13种卟啉二聚体和染料卟啉二联体的合成，以此作为精炼策略的试验平台，以合成包含多种卟啉

  DOI：

  10.1016/s0040-4020(01)85364-3
• 作为产物：
  描述：

  4-溴-2,6-二甲基苯腈 在 二异丁基氢化铝 、 盐酸 、 水 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以79%的产率得到4-溴-2,6-二甲基苯甲醛
  参考文献：
  名称：

  基于新型双三齿钌多吡啶基配合物的供体-光敏剂-受体三联体中的矢量电子转移

  摘要：

  合成并研究了基于bis-2,6-二di（quinolin-8yl）吡啶Ru II配合物1a和3a的棒状供体-光敏剂-受体阵列的第一个例子。复合物以收敛方式合成，并分离为线性单一异构体。时间分辨吸收光谱揭示了长寿命，光诱导电荷分离状态（τ CSS（1）= 140纳秒，τ CSS（3通过逐步电子转移形成的）= 200纳秒）。电荷分离的总产率（配合物1 a≥50％，配合物3 a≥95％）对于双三齿Ru II聚吡啶配合物来说是前所未有的。这归因于[Ru（dqp）2 ] 2+络合物的长寿命激发态，以及在初始电荷分离后从供体部分快速转移电子。供体和受体的棒状排列提供了受控的矢量电子转移，而没有立体异构多样性的复杂性。因此，这样的阵列为研究光致电子转移以及最终收集太阳能提供了一个极好的系统。

  DOI：

  10.1002/chem.200902716

文献信息

• A Direct and Mild Formylation Method for Substituted Benzenes Utilizing Dichloromethyl Methyl Ether–Silver Trifluoromethanesulfonate
  作者：Kosuke Ohsawa、Masahito Yoshida、Takayuki Doi

  DOI：10.1021/jo400056k

  日期：2013.4.5

  A silver trifluoromethanesulfonate (AgOTf)-promoted direct and mild formylation of benzenes has been developed. The reaction utilizing dichloromethyl methyl ether (Cl2CHOMe) and AgOTf powerfully formylated various substituted benzenes under temperature conditions as low as −78 °C without losing the protecting groups on the phenolic hydroxyl group.

  已经开发了三氟甲磺酸银（AgOTf）促进的苯的直接和温和甲酰化。利用二氯甲基甲基醚（Cl 2 CHOMe）和AgOTf的反应在低至-78°C的温度条件下将各种取代的苯甲酸酯化，而不会丢失酚羟基上的保护基。
• [EN] BORON-CONTAINING CYCLIC EMISSIVE COMPOUNDS AND COLOR CONVERSION FILM CONTAINING THE SAME<br/>[FR] COMPOSÉS ÉMISSIFS CYCLIQUES CONTENANT DU BORE ET FILM DE COLORISATION CONTENANT CEUX-CI
  申请人：NITTO DENKO CORP

  公开号：WO2020210761A1

  公开（公告）日：2020-10-15

  The present disclosure relates to novel photoluminescent complexes comprising a BODIPY moiety covalently bonded to a blue light absorbing moiety, a color conversion film comprising the photoluminescent complex, and a back-light unit using the same.

  本公开涉及新型的光致发光配合物，该配合物包括与蓝色光吸收基团共价键结合的BODIPY部分，包含该光致发光配合物的色转换膜，以及使用该配合物的背光单元。
• NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS
  申请人：Diaz Caroline Jean

  公开号：US20100222345A1

  公开（公告）日：2010-09-02

  This invention relates to novel compounds which are antagonists or inverse agonists at one or more of the opioid receptors, to pharmaceutical compositions containing them, to processes for their preparation, and to their use in therapy.

  这项发明涉及新型化合物，它们是阿片受体的拮抗剂或逆向激动剂之一，以及含有它们的药物组合物，它们的制备过程，以及它们在治疗中的应用。
• [EN] SUBSTITUTED TRICYCLIC COMPOUNDS WITH ACTIVITY TOWARDS EP1 RECEPTORS<br/>[FR] COMPOSÉS TRICYCLIQUES SUBSTITUÉS POSSÉDANT UNE ACTIVITÉ CONTRE LES RÉCEPTEURS EP1
  申请人：ALMIRALL SA

  公开号：WO2013149997A1

  公开（公告）日：2013-10-10

  The present invention belongs to the field of EP1 receptor ligands. More specifically it refers to compounds of general formula (I) having great affinity and selectivity for the EP1 receptor. The invention also refers to the process for their preparation, to their use as medicament for the treatment and/or prophylaxis of diseases or disorders mediated by the EP1 receptor as well as to pharmaceutical compositions comprising them.

  本发明属于EP1受体配体领域。更具体地，它涉及具有对EP1受体具有很高亲和力和选择性的一般式(I)化合物。该发明还涉及它们的制备方法，以及它们作为药物用于治疗和/或预防由EP1受体介导的疾病或紊乱，以及包含它们的药物组合物。
• Spectroscopic and Product Studies of the Effect of Para Substituents on the Reactivity of Triplet Bis(2,6-dimethylphenyl)carbenes
  作者：Yingmo Hu、Yui Ishikawa、Katsuyuki Hirai、Hideo Tomioka

  DOI：10.1246/bcsj.74.2207

  日期：2001.11

  o-quinodimethanes (6) in solution. The zero-field splitting parameters, D and E, were measured in matrices of different viscosities and are analyzed in terms of a sigma-dot (σ•) scale of spin-delocalization substituent constants. Fairly good correlation with σ• was found for the D values of 32 in its minimum energy geometry. Stabilities of 32 were estimated either by measuring the temperature at which

  已经制备了一系列带有八个对称对位二取代基的重氮双 (2,6-二甲基苯基) 甲烷 (1) 并光解生成相应的卡宾 (2)。产品分析研究表明，卡宾 (2) 主要通过二聚作用形成四 (芳基) 乙烯 (3) 或通过攻击邻甲基而通过邻醌二甲烷分解得到 1,2-二氢苯并环丁烯 (4)（ 6) 在溶液中。零场分裂参数 D 和 E 在不同粘度的矩阵中测量，并根据自旋离域取代基常数的西格玛点 (σ•) 尺度进行分析。对于 32 的最小能量几何中的 D 值，发现与 σ• 具有相当好的相关性。通过测量解冻基质时三线态卡宾信号消失的温度或通过分析 32 在室温下脱气溶液中的衰变动力学来估计 32 的稳定性。它们根据低温下矩阵中的 D 值和术语进行检查。