3,5-二甲基-4-溴苯腈 | 75344-77-3

• 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: 3,5-二甲基-4-溴苯腈
• 中文别名: 4-溴-3,5-二甲基苯腈；4-溴-3,5-二甲基苄腈
• 英文名称: 4-bromo-3,5-dimethylbenzonitrile
• CAS: 75344-77-3
• 化学式: C₉H₈BrN
• mdl: MFCD07369910
• 分子量: 210.073
• InChiKey: AVXHSMPHQGFXRG-UHFFFAOYSA-N

物化性质

• 熔点：
  135-137℃
• 沸点：
  291℃
• 密度：
  1.44
• 闪点：
  130℃

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2926909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-3,5-dimethylbenzonitrile
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-3,5-dimethylbenzonitrile
CAS number: 75344-77-3

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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.
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: C9H8BrN
Molecular weight: 210.1

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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, nitrogen oxides, 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：

  3,5-二甲基-4-溴苯腈 在 二异丁基氢化铝 、 盐酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.5h， 生成 4-溴-3,5-二甲基苯甲醛
  参考文献：
  名称：

  [EN] PESTICIDAL AND PARASITICIDAL PYRAZOLE-ISOXAZOLINE COMPOUNDS
  [FR] COMPOSÉS DE PYRAZOLE-ISOXAZOLINE À ACTIVITÉ PESTICIDE ET PARASITICIDE

  摘要：

  本发明涉及式(I)的杀虫剂和杀寄生虫的异恶唑啉及其盐：其中变量R1、P、Y和Q如本文所述，在描述中定义。本发明还涉及包含式(I)异恶唑啉化合物的杀寄生虫和杀虫组合物，其制备过程及其用于预防或治疗动物寄生虫感染或侵袭以及作为杀虫剂的应用。

  公开号：

  WO2019036407A1
• 作为产物：
  描述：

  2-bromo-5-(bromomethyl)-1,3-dimethylbenzene 在 ammonium hydroxide 、 碘 作用下， 以 乙腈 为溶剂， 反应 4.0h， 以73.5%的产率得到3,5-二甲基-4-溴苯腈
  参考文献：
  名称：

  一种艾沙度林中间体的制备方法

  摘要：

  本发明公开了一种艾沙度林中间体的制备方法，该中间体的结构对应于式Ⅳ，该方法包括使用式Ⅰ的2‑卤代‑均三甲苯作为原料，经溴代、氰基化共2步反应，最终得到式Ⅳ的中间体。本发明中合成方法原料便宜易得，成本低廉，便于生产放大；同时反应条件温和，安全系数较高、收率较高。

  公开号：

  CN107417571A

文献信息

• An Efficient Method for Sterically Demanding Suzuki-Miyaura Coupling Reactions
  作者：Qing Zhao、Chengxi Li、Chris H. Senanayake、Wenjun Tang

  DOI：10.1002/chem.201203898

  日期：2013.2.11

  An efficient method for sterically demanding Suzuki–Miyaura coupling reactions has been developed with two catalysts, Pd/BI‐DIME (see scheme) and Pd/phenanthrene‐based ligand. The Pd/BI‐DIME catalyst facilitates the syntheses of extremely hindered biaryls bearing ortho‐isopropyl substituents. The other catalyst is efficient for the synthesis of functionalized tetra‐ortho‐substituted biaryls at low

  已经开发出了一种有效的空间要求苛刻的Suzuki-Miyaura偶联反应的方法，该方法使用两种催化剂，Pd / BI-DIME（参见方案）和Pd /菲基配体。Pd / BI-DIME催化剂促进了带有邻-异丙基取代基的受阻极强的芳基化合物的合成。另一种催化剂可在低催化剂负载下有效合成官能化的四邻位取代联芳基。
• [EN] PHD INHIBITOR COMPOUNDS, COMPOSITIONS, AND USE<br/>[FR] COMPOSÉS INHIBITEURS DE PHD, COMPOSITIONS ET UTILISATION
  申请人：AKEBIA THERAPEUTICS INC

  公开号：WO2021188936A1

  公开（公告）日：2021-09-23

  The present invention provides, in part, novel small molecule inhibitors of PHD, having a structure according to Formula (A), and sub-formulas thereof, or a pharmaceutically acceptable salt thereof. The compounds provided herein can be useful for treatment of diseases including heart (e.g. ischemic heart disease, congestive heart failure, and valvular heart disease), lung (e.g., acute lung injury, pulmonary hypertension, pulmonary fibrosis, and chronic obstructive pulmonary disease), liver (e.g. acute liver failure and liver fibrosis and cirrhosis), and kidney (e.g. acute kidney injury and chronic kidney disease) disease.

  本发明部分提供了一种新型的PHD小分子抑制剂，其结构符合式（A）及其亚式结构，或其药学上可接受的盐。本文提供的化合物可用于治疗包括心脏病（例如缺血性心脏病、充血性心力衰竭和瓣膜性心脏病）、肺部疾病（例如急性肺损伤、肺动脉高压、肺纤维化和慢性阻塞性肺疾病）、肝脏疾病（例如急性肝功能衰竭和肝纤维化及肝硬化）和肾脏疾病（例如急性肾损伤和慢性肾脏疾病）的疾病。
• [EN] NEW INDANYLOXYPHENYLCYCLOPROPANECARB OXYLIC ACIDS<br/>[FR] NOUVEAUX ACIDES INDANYLOXYPHÉNYLCYCLOPROPANECARBOXYLIQUES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2013178575A1

  公开（公告）日：2013-12-05

  The present invention relates to compounds of general formula I, (I) wherein the groups R1, R2, R3, m and n are defined as in claim 1, which have valuable pharmacological properties, in particular bind to the GPR40 receptor and modulate its activity. The compounds are suitable for treatment and prevention of diseases which can be influenced by this receptor, such as metabolic diseases, in particular diabetes type 2. Furthermore, the invention relates to novel intermediates, useful for the synthesis of compounds of formula I.

  本发明涉及一般式I（I）的化合物，其中基团R1、R2、R3、m和n的定义如权利要求1所述，具有有价值的药理特性，特别是结合GPR40受体并调节其活性。这些化合物适用于治疗和预防受该受体影响的疾病，如代谢性疾病，特别是2型糖尿病。此外，本发明涉及用于合成一般式I化合物的新中间体。
• Photoinduced Hydroxylation of Organic Halides under Mild Conditions
  作者：Yue-Ming Cai、Yu-Ting Xu、Xin Zhang、Wen-Xia Gao、Xiao-Bo Huang、Yun-Bing Zhou、Miao-Chang Liu、Hua-Yue Wu

  DOI：10.1021/acs.orglett.9b03317

  日期：2019.10.18

  Presented in this paper is photoinduced hydroxylation of organic halides, providing a mild access to a range of functionalized phenols and aliphatic alcohols. These reactions generally proceed under mild reaction conditions with no need for a photocatalyst or a strong base and show a wide substrate scope as well as excellent functional group tolerance. This work highlights the unique role of NaI that

  本文介绍的是有机卤化物的光诱导羟基化作用，使人们可以轻而易举地接触到一系列官能化的酚和脂肪醇。这些反应通常在温和的反应条件下进行，不需要光催化剂或强碱，并且显示出较宽的底物范围以及优异的官能团耐受性。这项工作突显了NaI的独特作用，它可以在温和的反应条件下进行具有挑战性的转化。
• NEW INDANYLOXYDIHYDROBENZOFURANYLACETIC ACIDS
  申请人：ECKHARDT Matthias

  公开号：US20130252937A1

  公开（公告）日：2013-09-26

  The present invention relates to compounds of general formula I, wherein the groups R 1 , R 2 and m are defined as in claim 1 , which have valuable pharmacological properties, in particular bind to the GPR40 receptor and modulate its activity. The compounds are suitable for treatment and prevention of diseases which can be influenced by this receptor, such as metabolic diseases, in particular diabetes type 2.

  本发明涉及一般式I的化合物， 其中基团R 1 ，R 2 和m如权利要求中所定义， 具有有价值的药理特性，特别是结合GPR40受体并调节其活性。这些化合物适用于治疗和预防受该受体影响的疾病，如代谢性疾病，特别是2型糖尿病。