3,5-二硝基溴苯 | 18242-39-2

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 芳香烃
• 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: 3,5-二硝基溴苯
• 中文别名: 1-溴-3,5-二硝基苯
• 英文名称: 3,5-dinitrobromobenzene
• 英文别名: 5-bromo-1,3-dinitrobenzene；1-Brom-3,5-dinitro-benzol；1,3-dinitro-5-bromobenzene；3,5-Dinitro-brombenzol；1-Bromo-3,5-dinitrobenzene
• CAS: 18242-39-2
• 化学式: C₆H₃BrN₂O₄
• 分子量: 247.005
• InChiKey: OLDMYNWXIGPOCI-UHFFFAOYSA-N

物化性质

• 熔点：
  75-76℃
• 沸点：
  309.3±22.0 °C(Predicted)
• 密度：
  1.910
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  91.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  6.1
• 海关编码：
  2904909090
• 危险类别：
  6.1
• 危险品运输编号：
  UN 3459
• 包装等级：
  III
• 危险性防范说明：
  P261,P280,P305+P351+P338,P311
• 危险性描述：
  H301,H311,H315,H319,H332,H335
• 储存条件：
  | 室温 干燥 |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Bromo-3,5-dinitrobenzene
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: 1-Bromo-3,5-dinitrobenzene
CAS number: 18242-39-2

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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: C6H3BrN2O4
Molecular weight: 247.0

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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：

  3,5-二硝基溴苯 在 sodium acetate 、 palladium diacetate 、 三(邻甲基苯基)磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 90.0 ℃ 、1.01 MPa 条件下， 反应 20.0h， 生成 1-甲氧基-4-((E)-苯乙烯基)-苯
  参考文献：
  名称：

  使用相同的Pd催化剂在乙烯的连续双Heck芳基化反应中合成反白藜芦醇的非对称二苯乙烯类似物

  摘要：

  我们已经开发了一种顺序和选择性的Pd催化的乙烯双Heck芳基化反应，可得到反式白藜芦醇的不对称硝基二苯乙烯类似物，收率很高。由Pd（OAc）2和P（邻甲苯基）3组成的催化体系使我们能够进行两个连续的Heck芳基化反应，而不会损失从第一Heck反应到第二Heck反应的活性。在乙烯的第一Heck芳基化之后，第二Heck芳基化反应不需要分离或额外的催化剂负载。该方案适用于甲基化反式白藜芦醇的合成，总产率为65％。版权所有©2011 John Wiley＆Sons，Ltd.

  DOI：

  10.1002/aoc.1756
• 作为产物：
  描述：

  2-溴-4,6-二硝基苯胺 在 potassium disulphite 、 硝酸 作用下， 生成 3,5-二硝基溴苯
  参考文献：
  名称：

  Elion, Recueil des Travaux Chimiques des Pays-Bas, 1923, vol. 42, p. 151,153,164,168

  摘要：

  DOI：

文献信息

• Dual reactivity of 1-chloro- and 1-bromo-3,5-dinitrobenzenes in aromatic nucleophilic substitution
  作者：Mikhail D. Dutov、Svyatoslav A. Shevelev、Vladimir N. Koshelev、David R. Aleksanyan、Olga V. Serushkina、Olga D. Neverova、Evgeniya V. Kolvina、Egor S. Bobrov

  DOI：10.1016/j.mencom.2017.03.018

  日期：2017.3

  Aromatic nucleophilic substitution reactions in 1-halo-3,5-dinitrobenzenes (where the halogen is bromine or chlorine) can occur with replacement of either a nitro group or a halogen atom, depending on the nature of anionic nucleophile Nu– as a Lewis base (hard, soft or intermediate), as well as on the polarity of the dipolar aprotic solvent.

  根据阴离子亲核试剂Nu–作为路易斯碱的性质，在1-卤代3,5-二硝基苯（卤素为溴或氯）中发生芳香亲核取代反应，同时取代硝基或卤素原子（硬，软或中间）以及偶极非质子溶剂的极性。
• Efficient one-pot transformation of aminoarenes to haloarenes using halodimethylisulfonium halides generated in situ
  作者：Woonphil Baik、Wanqiang Luan、Hyun Joo Lee、Cheol Hun Yoon、Sangho Koo、Byeong Hyo Kim

  DOI：10.1139/v05-026

  日期：2005.3.1

  Halodimethylsulfonium halide 1, which is readily formed in situ from hydrohaloic acid and DMSO, is a good nucleophilic halide. This activated nucleophilic halide rapidly converts aryldiazonium salt prepared in situ by the same hydrohaloic acid and nitrite ion to aryl chlorides, bromides, or iodides in good yield. The combined action of nitrite ion and hydrohaloic acid in DMSO is required for the direct transformation of aromatic amines, which results in the production of aryl halides within 1 h. Substituted compounds with electron-donating or -withdrawing groups or sterically hindered aromatic amines are also smoothly transformed to the corresponding aromatic halides. The only observed by-product is the deaminated arene (usually <7%). The isolated aryldiazonium salts can also be converted to the corresponding aryl halides using 1. The present method offers a facile, one-step procedure for transforming aminoarenes to haloarenes and lacks the environmental pollutants that usually accompany the Sandmeyer reaction using copper halides. Key words: aminoarenes, haloarenes, halodimethylsulfonium halide, halogenation, amination.

  卤二甲基亚砜卤化物1是一种良好的亲核卤化物，可在现场由氢卤酸和二甲亚砜形成。这种活化的亲核卤化物迅速将由相同的氢卤酸和亚硝酸根在现场制备的芳基重氮盐转化为芳基氯化物、溴化物或碘化物，收率较高。在DMSO中，亚硝酸根和氢卤酸的联合作用是直接转化芳香胺的必要条件，从而在1小时内产生芳基卤化物。带有电子给体或吸引基团或有立体位阻的芳香胺的取代化合物也可顺利转化为相应的芳香卤化物。观察到的唯一副产物是去氨基芳烃（通常<7%）。孤立的芳基重氮盐也可以使用1转化为相应的芳基卤化物。该方法提供了一种简便的、一步法的程序，用于将氨基芳烃转化为卤代芳烃，并且不伴随通常伴随使用铜卤化物进行桑迈尔反应的环境污染物。关键词：氨基芳烃，卤代芳烃，卤二甲基亚砜卤化物，卤化，胺化。
• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• COMPOUNDS AND COMPOSITIONS FOR MODULATING EGFR MUTANT KINASE ACTIVITIES
  申请人：Yuhan Corporation

  公开号：US20160102076A1

  公开（公告）日：2016-04-14

  The present invention provides a new group of protein kinase inhibitors, aminopyrimidine derivatives, and pharmaceutically acceptable salts thereof that are useful for treating cell proliferative disease and disorder such as cancer and immune disease. The present invention provides methods for synthesizing and administering the protein kinase inhibitor compounds. The present invention also provides pharmaceutical formulations comprising at least one of the protein kinase inhibitor compounds together with a pharmaceutically acceptable carrier, diluent or excipient therefore. The invention also provides useful intermediates generated during the syntheses of the aminopyrimidine derivatives.

  本发明提供了一类新的蛋白激酶抑制剂，氨基嘧啶衍生物及其药用可接受的盐，用于治疗细胞增殖性疾病和紊乱，如癌症和免疫疾病。本发明提供了合成和给药蛋白激酶抑制剂化合物的方法。本发明还提供了包含至少一种蛋白激酶抑制剂化合物的药物配方，以及药用可接受的载体、稀释剂或辅料。该发明还提供了在合成氨基嘧啶衍生物过程中产生的有用中间体。
• [EN] COMPOSITIONS FOR THE TREATMENT OF PULMONARY FIBROSIS<br/>[FR] COMPOSITIONS POUR LE TRAITEMENT D'UNE FIBROSE PULMONAIRE
  申请人：VECTUS BIOSYSTEMS LTD

  公开号：WO2018018091A1

  公开（公告）日：2018-02-01

  The present invention relates to compounds and their use in the prophylactic and/or therapeutic treatment of pulmonary fibrosis and/or related conditions.

  本发明涉及化合物及其在预防及/或治疗肺纤维化及/或相关病症的应用。