3-溴-2-氯苯甲酸 | 56961-27-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: 3-溴-2-氯苯甲酸
• 中文别名: 3-溴-2-氯苯甲醛；2-氯-3-溴苯甲酸
• 英文名称: 3-bromo-2-chlorobenzoic acid
• CAS: 56961-27-4
• 化学式: C₇H₄BrClO₂
• mdl: MFCD01569399
• 分子量: 235.465
• InChiKey: LNURMIDMOXCNEH-UHFFFAOYSA-N

物化性质

• 熔点：
  168-169℃
• 沸点：
  336.3±27.0 °C(Predicted)
• 密度：
  1.809±0.06 g/cm3 (20 ºC 760 Torr)

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：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

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
• 储存条件：
  室温

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 3-Bromo-2-chlorobenzoic acid
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Bromo-2-chlorobenzoic acid
CAS number: 56961-27-4

---

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: C7H4BrClO2
Molecular weight: 235.5

---

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.

---

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

反应信息

• 作为反应物：
  描述：

  3-溴-2-氯苯甲酸 在 硼烷四氢呋喃络合物 、 四溴化碳 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 反应 9.0h， 生成 1-溴-3-(溴甲基)-2-氯苯
  参考文献：
  名称：

  联苯类化合物及其制备方法和医药用途

  摘要：

  本发明公开了联苯类化合物及其制备方法和医药用途，该联苯类化合物结构如式(I)或式(II)所示，本发明的联苯类化合物或其药学上可接受的盐、互变异构体、内消旋体、外消旋体、立体异构体、代谢产物、代谢前体、前药或溶剂化物是PD‑L1抑制剂，对PD‑1和PD‑L1蛋白‑蛋白相互作用具有显著的抑制作用，因而可应用于制备PD‑L1抑制剂，并应用于制备预防或治疗肿瘤、自身免疫性疾病、器官移植排斥、感染性疾病和炎症性疾病的免疫调节剂类药物；

  公开号：

  CN111909108B
• 作为产物：
  描述：

  间溴苯甲酸 在 2,2,6,6-tetramethylpiperidinyl-lithium 、 六氯乙烷 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以43%的产率得到3-溴-2-氯苯甲酸
  参考文献：
  名称：

  ortho-Metalation of Unprotected 3-Bromo and 3-Chlorobenzoic Acids with Hindered Lithium Dialkylamides

  摘要：

  Upon treatment of 3-chloro/bromobenzoic acids with hindered lithium dialkylamides (LDA or LTMP) at -50 degreesC, lithium 3-chloroibromo-2-lithiobenzoates are generated. These dianions can be trapped as such to afford after electrophilic quenching a variety of simple 2-substituted-3-chlorolbromobenzoic acids. The 3-bromo-2-lithiobenzoate is less stable than the corresponding 3-chloro derivative and partly eliminates lithium bromide, thus setting free lithium 2,3- and 3,4-dehydrobenzoates that can be intercepted in situ with the hindered base.

  DOI：

  10.1021/jo026514t

文献信息

• [EN] DUAL PHARMACOPHORES - PDE4-MUSCARINIC ANTAGONISTICS<br/>[FR] PHARMACOPHORES DUALS, ANTAGONISTES DES RÉCEPTEURS MUSCARINIQUES ET INHIBITEURS DE L'ACTIVITÉ PDE4
  申请人：GLAXO GROUP LTD

  公开号：WO2009100169A1

  公开（公告）日：2009-08-13

  The present invention is directed to novel compounds of Formula's (I) - (VI), and pharmaceutically acceptable salts thereof, pharmaceutical compositions and their use in therapy, for example as inhibitors of phosphodiesterase type IV (PDE4) and as antagonists of muscarinic acetylcholine receptors (mAChRs), in the treatment of and/or prophylaxis of respiratory diseases, including inflammatory and/or allergic diseases such as chronic obstructive pulmonary disease (COPD), asthma, rhinitis (e.g. allergic rhinitis), atopic dermatitis or psoriasis.

  本发明涉及式(I) - (VI)的新化合物，以及其药学上可接受的盐、药物组合物及其在治疗中的应用，例如作为磷酸二酯酶IV (PDE4)的抑制剂和肌碱乙酰胆碱受体 (mAChRs)的拮抗剂，用于治疗和/或预防呼吸道疾病，包括炎症性和/或过敏性疾病，如慢性阻塞性肺病（COPD）、哮喘、鼻炎（例如过敏性鼻炎）、特应性皮炎或银屑病。
• [EN] 3-PHOSPHOGLYCERATE DEHYDROGENASE INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE LA 3-PHOSPHOGLYCÉRATE DÉSHYDROGÉNASE ET LEURS UTILISATIONS
  申请人：RAZE THERAPEUTICS INC

  公开号：WO2017156181A1

  公开（公告）日：2017-09-14

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。
• POLYSUBSTITUTED DERIVATIVES OF 2-ARYL-6-PHENYL-IMIDAZO[1,2-a]PYRIDINES, AND PREPARATION AND THERAPEUTIC USE THEREOF
  申请人：DE PERETTI Danielle

  公开号：US20110065699A1

  公开（公告）日：2011-03-17

  Compounds of formula (I): wherein R 1 , R 2 , R 3 , R 4 and X are as defined in the disclosure, or an acid addition salt thereof, and the therapeutic use and process of synthesis thereof.

  式（I）的化合物： 其中R1、R2、R3、R4和X如披露中所定义，或其酸盐加合物，以及其治疗用途和合成过程。
• [EN] BIARYL PYRAZOLES AS NRF2 REGULATORS<br/>[FR] BIARYL PYRAZOLES UTILISÉS COMME RÉGULATEURS DE NRF2
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2017060854A1

  公开（公告）日：2017-04-13

  The present invention relates to biaryl pyrazole compounds, methods of making them, pharmaceutical compositions containing them and their use as NRF2 regulators.

  本发明涉及双芳基吡唑化合物、它们的制备方法、含有它们的药物组合物及其作为NRF2调节剂的应用。
• THIAZEPINE DERIVATIVE
  申请人：Daiichi Sankyo Company, Limited

  公开号：EP2119719A1

  公开（公告）日：2009-11-18

  The present invention relates to a thiazepine derivative or a pharmacologically acceptable salt thereof having an excellent effect of inhibiting 11β-hydroxysteroid dehydrogenase type 1. A thiazepine derivative or a pharmacologically acceptable salt thereof having general formula (I): wherein R1 represents a hydrogen atom, a C1-C6 alkyl group or the like; R2 represents a C1-C6 alkyl group, a C1-C6 halogenated alkyl group, a C1-C6 hydroxyalkyl group, or the like; R3 represents a hydrogen atom or a C1-C6 alkyl group; R4 represents a C6-C10 aryl group that may be substituted with 1 to 5 group(s) independently selected from Substituent Group a or a heterocyclic group that may be substituted with 1 to 3 group(s) independently selected from Substituent Group a; Substituent Group a consists of a halogen atom, a C1-C6 alkyl group, a C6-C10 aryl group that may be substituted with 1 to 5 group(s) independently selected from Substituent Group b, and so forth; Substituent Group b consists of a halogen atom, a C1-C6 alkyl group, a C1-C6 halogenated alkyl group, and so forth.

  本发明涉及一种噻吩啶衍生物或其药理学上可接受的盐，具有优异的抑制11β-羟基类固醇脱氢酶1型的作用。具有通式（I）的噻吩啶衍生物或其药理学上可接受的盐： 其中 R1代表氢原子、C1-C6烷基或类似物；R2代表C1-C6烷基、C1-C6卤代烷基、C1-C6羟基烷基或类似物；R3代表氢原子或C1-C6烷基；R4代表可能被1至5个独立选择自取代基团a的基团取代的C6-C10芳基，或可能被1至3个独立选择自取代基团a的基团取代的杂环基团；取代基团a由卤原子、C1-C6烷基、可能被1至5个独立选择自取代基团b的基团取代的C6-C10芳基等组成；取代基团b由卤原子、C1-C6烷基、C1-C6卤代烷基等组成。