2-溴-6-氯苯甲酸 | 93224-85-2

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸的卤化、磺化、硝化或亚硝化衍生物
• 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: 2-溴-6-氯苯甲酸
• 中文别名: 2-氯-6-溴苯甲酸2-CHLORO-6-BROMOBENZOICACID；2-氯-6-溴苯甲酸
• 英文名称: 2-bromo-6-chlorobenzoic acid
• CAS: 93224-85-2
• 化学式: C₇H₄BrClO₂
• mdl: MFCD00672929
• 分子量: 235.465
• InChiKey: URGXUQODOUMRFP-UHFFFAOYSA-N

物化性质

• 熔点：
  148-152 °C
• 沸点：
  315.9±27.0 °C(Predicted)
• 密度：
  1.809±0.06 g/cm3(Predicted)
• 溶解度：
  氯仿（微溶）、乙酸乙酯（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S45
• 危险类别码：
  R25,R36/37/38
• WGK Germany：
  2
• 危险品运输编号：
  UN 2811 6.1 / PGIII
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥环境中保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-6-chlorobenzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Bromo-6-chlorobenzoic acid
CAS number: 93224-85-2

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H4BrClO2
Molecular weight: 235.5

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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 chloride, 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
UN Number: UN2811 Class: 6.1 Packing group: III
Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. (2-Bromo-6-chlorobenzoic acid)

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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

制备方法与用途

2-溴-6-氯苯甲酸可用作有机合成中间体和医药中间体，主要应用于实验室研发及化工生产过程。

反应信息

• 作为反应物：
  描述：

  2-溴-6-氯苯甲酸 在 硫酸 、 sodium azide 、 ammonium hydroxide 作用下， 反应 43.5h， 以92%的产率得到2-溴-6-氯苯胺
  参考文献：
  名称：

  Synthesis of Pyrrolnitrin and Related Halogenated Phenylpyrroles

  摘要：

  A general approach to halogenated arylpyrroles, Including the antifungal natural product pyrrolnitrin, is described using newly synthesized halogenated pyrroles and 2,6-disubstituted nitrobenzenes or 2,6-disubstituted anilines.

  DOI：

  10.1021/ol8026957
• 作为产物：
  描述：

  2-氯苯甲酸 在 trans-1,2-Bis-(dimethylamino)-ethylen 、 仲丁基锂 、 1,2-二溴四氯乙烷 作用下， 以 四氢呋喃 为溶剂， 反应 0.5h， 以56%的产率得到2-溴-6-氯苯甲酸
  参考文献：
  名称：

  Ortholithiation of Unprotected Benzoic Acids: Application for Novel 2‐Chloro‐6‐Substituted Benzoic Acid Syntheses

  摘要：

  2-Cbloro-6-substituted benzoic acids of the type 2a-h were prepared by the tandem metallation sequence from 2-chlorobenzoic acid 1 with the 1:1 complex sec-butyllithium/TMEDA in THF at -78 degrees C followed by quenching with electrophiles.

  DOI：

  10.1081/scc-200050946
• 作为试剂：
  描述：

  正丁基锂 、 、 二异丙胺 、 间氯溴苯 、 二氧化碳 在 盐酸 、 乙酸乙酯 、 2-溴-6-氯苯甲酸 、 乙醚 作用下， 以 hexanes 、 四氢呋喃 为溶剂， 反应 0.83h， 生成 2-溴-6-氯苯甲酸
  参考文献：
  名称：

  Renin Inhibitors

  摘要：

  介绍了一些化合物，它们能够结合到天冬氨酸蛋白酶上，从而抑制它们的活性。这些化合物对于治疗或改善与天冬氨酸蛋白酶活性相关的疾病非常有用。此外，还介绍了在需要改善或治疗天冬氨酸蛋白酶相关疾病的患者中使用这些化合物的方法。

  公开号：

  US20100130471A1

文献信息

• [EN] N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INHIBITORS<br/>[FR] CARBOXAMIDES N-PYRAZOLYL EN TANT QU'INHIBITEURS DU CANAL CRAC
  申请人：GLAXO GROUP LTD

  公开号：WO2010122089A1

  公开（公告）日：2010-10-28

  The present invention relates to amide compounds, processes for their preparation, pharmaceutical compositions containing these compounds and to their use in the treatment of disorders, conditions or disorders such as allergic disorders, inflammatory disorders and disorders of the immune system.

  本发明涉及酰胺化合物，其制备方法，含有这些化合物的药物组合物，以及它们在治疗过敏性疾病、炎症性疾病和免疫系统疾病等疾病、状况或障碍中的应用。
• ALDH2 ACTIVATOR
  申请人：Eisai R&D Management Co., Ltd.

  公开号：US20190231720A1

  公开（公告）日：2019-08-01

  The present invention provides a compound represented by formula ( 1 ): or pharmaceutically acceptable salt thereof, wherein X and Y are the same or different from each other and represent a hydrogen atom, a halogen atom, a C 1-6 alkyl group, or a C 1-6 alkoxy group, wherein the C 1-6 alkoxy group may be substituted with a C 1-6 alkoxy group, and Z and W are the same or different from each other and represent a hydrogen atom, a halogen atom, or a C 1-6 alkyl group.

  本发明提供了一种由下式（1）表示的化合物或其药学上可接受的盐，其中X和Y彼此相同或不同，表示氢原子、卤原子、C1-6烷基或C1-6甲氧基，其中C1-6甲氧基可以被C1-6烷氧基取代，Z和W彼此相同或不同，表示氢原子、卤原子或C1-6烷基。
• SUBSTITUTED BICYCLIC PYRAZOLE COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF
  申请人：Merck Sharp & Dohme Corp.

  公开号：US20180305320A1

  公开（公告）日：2018-10-25

  The present invention relates to compounds according to Formula I: and pharmaceutically acceptable salts thereof. Such compounds can be used in the treatment of RORgammaT-mediated diseases or conditions.

  本发明涉及式I化合物：以及药用可接受的盐。此类化合物可用于治疗RORgammaT介导的疾病或状况。
• Zn-Catalyzed Enantio- and Diastereoselective Formal [4 + 2] Cycloaddition Involving Two Electron-Deficient Partners: Asymmetric Synthesis of Piperidines from 1-Azadienes and Nitro-Alkenes
  作者：John C. K. Chu、Derek M. Dalton、Tomislav Rovis

  DOI：10.1021/jacs.5b00033

  日期：2015.4.8

  We report a catalytic asymmetric synthesis of piperidines through [4 + 2] cycloaddition of 1-azadienes and nitro-alkenes. The reaction uses earth abundant Zn as catalyst and is highly diastereo- and regioselective. A novel BOPA ligand (F-BOPA) confers high reactivity and enantioselectivity in the process. The presence of ortho substitution on the arenes adjacent to the bis(oxazolines) was found to

  我们报告了通过 1-氮杂二烯和硝基烯烃的 [4 + 2] 环加成反应催化不对称合成哌啶。该反应使用地球上丰富的锌作为催化剂，并且具有高度的非对映选择性和区域选择性。一种新型 BOPA 配体 (F-BOPA) 在该过程中具有高反应性和对映选择性。发现与双（恶唑啉）相邻的芳烃上存在邻位取代特别有影响，因为限制了 1-氮杂二烯与路易斯酸的不希望的配位，从而允许反应在较低温度下进行。使用一系列配体进行的一系列次级动力学同位素效应研究暗示了转化的逐步机制，包括亚胺与硝基烯烃的初始迈克尔型加成，然后是环化事件。
• [EN] 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORGAMMAT INHIBITORS AND USES THEREOF<br/>[FR] COMPOSÉS D'ACIDE BENZOÏQUE À SUBSTITUTION 4-HÉTÉROARYLE EN TANT QU'INHIBITEURS DE RORGAMMAT ET LEURS UTILISATIONS
  申请人：MERCK SHARP & DOHME

  公开号：WO2014026327A1

  公开（公告）日：2014-02-20

  Provided are compounds according to Formula I or a pharmaceutically acceptable salt or solvate thereof. Such compounds can be used in the treatment of RORgammaT-mediated diseases or conditions.

  根据公式I提供了化合物或其药用可接受的盐或溶剂。这些化合物可用于治疗RORgammaT介导的疾病或症状。