5-溴-2-硝基苯甲酸甲酯 | 883554-93-6

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类硝化物
• 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: 5-溴-2-硝基苯甲酸甲酯
• 英文名称: methyl 5-bromo-2-nitrobenzoate
• CAS: 883554-93-6
• 化学式: C₈H₆BrNO₄
• 分子量: 260.044
• InChiKey: IXVNSGSUEVSJIF-UHFFFAOYSA-N

物化性质

• 熔点：
  70-71°C

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Methyl 5-bromo-2-nitrobenzoate
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: Methyl 5-bromo-2-nitrobenzoate
CAS number: 883554-93-6

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C8H6BrNO4
Molecular weight: 260.0

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

概述

5-溴-2-硝基苯甲酸甲酯是一种酯类化合物，常被用作医药合成中的中间体。

用途

5-溴-2-硝基苯甲酸甲酯主要用于合成苄达明杂质B的中间体化合物V。

反应信息

• 作为反应物：
  描述：

  5-溴-2-硝基苯甲酸甲酯 在 aluminum (III) chloride 、 sodium tetrahydroborate 作用下， 以 乙二醇二甲醚 为溶剂， 生成 (5-溴-2-硝基苯基)甲醇
  参考文献：
  名称：

  双光子激发引起的自组装DNA纳米管的构象变化

  摘要：

  通过将DNA纳米管与双光子可光裂解模块整合在一起，展示了双光子调控，可改变形状的DNA纳米结构，该模块可打开管腔，并在800℃下响应于双光子激发而变为部分单链nm fs激光脉冲。

  DOI：

  10.1002/smll.201500333
• 作为产物：
  描述：

  3-甲氧基-5-硝基苯甲酸 在 copper(I) bromide 、 barium dihydroxide 、 sodium hydroxide 、 硫酸 、 硝酸 、 镍 、 一水合肼 、 sodium bromide 、 sodium nitrite 作用下， 以 乙醚 、 乙醇 、 水 为溶剂， 反应 6.5h， 生成 5-溴-2-硝基苯甲酸甲酯
  参考文献：
  名称：

  Nekhoroshev, A. A.; Sevbo, D. P.; Ginzburg, O. A., Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 2, p. 313 - 317

  摘要：

  DOI：

文献信息

• Decoupling Fluorescence and Photochromism in Bifunctional Azo Derivatives for Bulk Emissive Structures
  作者：Aurélie Jacquart、René M. Williams、Albert M. Brouwer、Eléna Ishow

  DOI：10.1002/chem.201103411

  日期：2012.3.19

  Bifunctional molecules that combine independent push–pull fluorophores and azo photochromes have been synthesized to create fluorescent structures upon light‐induced migration in neat thin films. Their photochromic and emissive properties have been systematically investigated and interpreted in light of those of the corresponding model compounds. Fluorescence lifetimes and photoisomerization and fluorescence

  结合了独立的推挽式荧光团和偶氮光致变色剂的双功能分子已经合成，可以在光诱导下在纯净薄膜中迁移时产生荧光结构。他们的光致变色和发射特性已根据相应的模型化合物进行了系统的研究和解释。在甲苯溶液中已经确定了荧光寿命和光异构化以及荧光量子产率。飞秒瞬态吸收光谱的动力学分析表明，荧光团在数皮秒内演变为扭曲的分子内电荷转移激发态，能量稳定。与偶氮部分的能量转移过程竞争性地发生了辐射弛豫到基态的过程。
• [EN] CONDENSED AZINE - DERIVATIVES FOR THE TREATMENT OF DISEASES RELATED TO THE ACETYLCHOLINE RECEPTOR<br/>[FR] DÉRIVÉS CONDENSÉS D'AZINE POUR LE TRAITEMENT DE MALADIES LIÉES AUX RÉCEPTEURS DE L'ACÉTYLCHOLINE
  申请人：ORGANON NV

  公开号：WO2011045258A1

  公开（公告）日：2011-04-21

  The present invention relates to a heterocyclic derivative of formula (I) wherein the variables are as defined in the specification or to a pharmaceutically acceptable salt or solvate thereof. The present invention further relates to pharmaceutical compositions comprising said heterocyclic derivatives and to their use in therapy, for instance in the treatment or prevention of disorders mediated by nicotinic acetylcholine receptors, such as schizophrenia and Alzheimer's disease.

  本发明涉及式(I)的杂环衍生物，其中变量如规范中所定义，或其药用可接受盐或溶剂。本发明还涉及包含所述杂环衍生物的药物组合物，以及它们在治疗中的应用，例如在治疗或预防由尼古丁乙酰胆碱受体介导的疾病，如精神分裂症和阿尔茨海默病。
• HETEROBICYCLIC AMIDES AS INHIBITORS OF CD38
  申请人：Ribon Therapeutics, Inc.

  公开号：US20210032251A1

  公开（公告）日：2021-02-04

  The present invention relates to heterobicyclic amides and related compounds which are inhibitors of CD38 and are useful in the treatment of cancer.

  本发明涉及杂环酰胺及相关化合物，它们是CD38的抑制剂，可用于治疗癌症。
• Tunable emissive thin films through ICT photodisruption of nitro-substituted triarylamines
  作者：Aurélie Jacquart、Patrick Tauc、Robert B. Pansu、Eléna Ishow

  DOI：10.1039/c001122c

  日期：——

  UV-assisted photocleavage in the solid state of orange emitting nitro-substituted triarylamines leads to the appearance of blue emission following photodisruption of the ICT state.

  在固态紫外光辅助下，硝基取代的橙色三芳基胺在光破坏 ICT 状态后发出蓝色光。
• Chemoselective Probe Containing a Unique Bioorthogonal Cleavage Site for Investigation of Gut Microbiota Metabolism
  作者：Neeraj Garg、Louis P. Conway、Caroline Ballet、Mario S. P. Correia、Frida K. S. Olsson、Miroslav Vujasinovic、J.‐Matthias Löhr、Daniel Globisch

  DOI：10.1002/anie.201804828

  日期：2018.10.15

  While metabolites derived from gut microbiota metabolism have been linked to disease development in the human host, the chemical tools required for their detailed analysis and the discovery of biomarkers are limited. A unique and multifunctional chemical probe for mass spectrometric analysis, which contains p‐nitrocinnamyloxycarbonyl as a new bioorthogonal cleavage site has been designed and synthesized

  虽然源自肠道菌群代谢的代谢物已与人类宿主的疾病发展相关，但对其详细分析和发现生物标志物所需的化学工具仍然有限。用于质谱分析的独特且多功能的化学探针，其中包含p已经设计并合成了作为新的生物正交切割位点的硝基硝基肉桂氧羰基。结合磁珠，该化学探针可直接从人类样品中提取代谢产物并在温和条件下释放。从样品基质中分离出来后，离子抑制作用显着降低，质谱灵敏度提高，并促进了飞摩尔量代谢物的检测。化学选择性探针用于人类粪便样品的分析，从而发现了以前在该样品类型中未报告的四种代谢物，并证实了医学上相关的肠道微生物来源的代谢物的存在。