1-溴-3-氟-5-碘苯 | 845866-85-5

• 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: 1-溴-3-氟-5-碘苯
• 中文别名: 3-氟-5-碘溴苯
• 英文名称: 1-bromo-3-fluoro-5-iodobenzene
• CAS: 845866-85-5
• 化学式: C₆H₃BrFI
• 分子量: 300.897
• InChiKey: OQUKJSVQMVBUBY-UHFFFAOYSA-N

物化性质

• 沸点：
  242.0±25.0 °C(Predicted)
• 密度：
  2.281±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  9
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 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: 1-Bromo-3-fluoro-5-iodobenzene
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 1-Bromo-3-fluoro-5-iodobenzene
CAS number: 845866-85-5

---

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, refrigerated.
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: C6H3BrFI
Molecular weight: 300.9

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride, hydrogen bromide, hydrogen Iodide.

---

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

1-溴-3-氟-5-碘苯是一种有机中间体，文献报道它可用于制备HBV抑制剂和有机电致发光材料。

反应信息

• 作为反应物：
  描述：

  1-溴-3-氟-5-碘苯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 正丁基锂 、 二氯二茂锆 、 草酰氯 、 2-二叔丁基膦-2′,4′,6′-三异丙基-3,6-二甲氧基-1,1′-联苯 、 C₂₈H₃₃FO 、 氨 、 二甲基亚砜 、 三乙胺 、 N,N-二异丙基乙胺 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 38.25h， 生成 (exo)-4-(3-amino-5-fluorophenyl)-5-hexyl-3a-(1-phenylvinyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
  参考文献：
  名称：

  通过结构导向设计开发第一个低纳摩尔肝受体同系物 1 激动剂。

  摘要：

  作为新陈代谢和炎症的关键调节因子，孤儿核激素受体肝受体同系物 1 (LRH-1) 有潜力成为糖尿病、非酒精性脂肪肝和炎症性肠病 (IBD) 的治疗靶点。LRH-1 调节剂的发现一直很困难，部分原因是合成化合物倾向于在亲脂性结合口袋内不可预测地结合。使用结构引导方法，我们利用新发现的极性相互作用将激动剂锁定在一致的方向。这使得第一个低纳摩尔 LRH-1 激动剂的发现成为可能，比以前最好的调节剂强一百倍。我们阐明了一种新的作用机制，该机制依赖于 LRH-1 结合口袋深处的特定极性相互作用。在 IBD 的类器官模型中，新的激动剂增加了 LRH-1 控制的类固醇生成基因的表达，并促进了抗炎基因表达的变化。这些研究构成了开发具有潜在临床效用的 LRH-1 调节剂的重大进展。

  DOI：

  10.1021/acs.jmedchem.9b00753
• 作为产物：
  描述：

  3-(3-bromo-5-iodophenyl)-1,1,1,3,5,5,5-heptamethyltrisiloxane 在 potassium hydrogen difluoride 、 copper(II) bis(trifluoromethanesulfonate) 作用下， 以 乙腈 为溶剂， 反应 16.0h， 以66%的产率得到1-溴-3-氟-5-碘苯
  参考文献：
  名称：

  铜介导的具有亲核性氟化物的芳基三硅氧烷的氟化。

  摘要：

  报道了一种用于七甲基芳基三硅氧烷的亲核氟化以形成氟代芳烃的方法。在温和的条件下，对于宽范围的具有高官能团耐受性的七甲基三甲硅烷氧基芳烃，反应在存在氟化物的Cu（OTf）2和KHF2存在下进行。该方法与芳基CH键的甲硅烷基化相结合，可以按照两步操作，通过位阻效应控制非活化芳烃的区域选择性氟化。

  DOI：

  10.1002/chem.201905040
• 作为试剂：
  描述：

  (4-溴-2-(三氟甲基)苯基)(甲基)硫烷 在 1-溴-3-氟-5-碘苯 、 氨基甲酸铵 作用下， 以 2,2,2-三氟乙醇 为溶剂， 以4.2%的产率得到[4-bromo-2-(trifluoromethyl)phenyl]iminomethyloxo-λ⁶-sulfane
  参考文献：
  名称：

  [EN] NEW HETEROCYCLIC COMPOUNDS
  [FR] NOUVEAUX COMPOSÉS HÉTÉROCYCLIQUES

  摘要：

  The invention provides new heterocyclic compounds having the general formula (I) wherein A and R1to R4are as described herein, compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds.

  公开号：

  WO2023144160A1

文献信息

• [EN] PROTEIN KINASE INHIBITORS<br/>[FR] INHIBITEURS DE PROTÉINES KINASES
  申请人：PHARMASCIENCE INC

  公开号：WO2015077866A1

  公开（公告）日：2015-06-04

  The present invention relates to a novel family of protein kinase inhibitors, more specifically the present invention is directed to inhibitors of the members of the Tec or Src protein kinase families. The present invention also relates to processes for the preparation of these compounds, to the pharmaceutical composition comprising them, and to their use in the treatment of proliferative, inflammatory, infectious or autoimmune diseases, disorder or condition in which protein kinase activity is implicated. More particularly, the present invention relates to a compound of Formula I.

  本发明涉及一种新型蛋白激酶抑制剂家族，更具体地说，本发明是针对Tec或Src蛋白激酶家族成员的抑制剂。本发明还涉及制备这些化合物的方法，包括含有它们的药物组合物，以及它们在治疗蛋白激酶活性参与的增殖性、炎症性、感染性或自身免疫疾病、紊乱或病症中的用途。更具体地说，本发明涉及一种I式化合物。
• SULPHUR-LINKED COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS
  申请人：Scott Ian L.

  公开号：US20100093865A1

  公开（公告）日：2010-04-15

  Provided are sulphur-linked compounds, pharmaceutical compositions thereof, and methods of treating ophthalmic diseases and disorders, such as age-related macular degeneration and Stargardt's Disease, using said compounds and compositions.

  提供的是硫连接化合物、其药物组合物以及使用所述化合物和组合物治疗眼科疾病和障碍的方法，例如年龄相关的黄斑变性和斯达加特病。
• [EN] PYRAZOLOPYRIMIDINE MACROCYCLES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] MACROCYCLES DE PYRAZOLOPYRIMIDINE UTILES EN TANT QU'INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015126376A1

  公开（公告）日：2015-08-27

  The disclosure generally relates to compounds of formula I, including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

  该披露通常涉及到I式化合物，包括用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。该披露提供了HIV的新型抑制剂，含有这些化合物的药物组合物，以及在治疗HIV感染中使用这些化合物的方法。
• 二氢嘧啶类化合物及其在药物中的应用
  申请人：广东东阳光药业有限公司

  公开号：CN109111451B

  公开（公告）日：2020-08-11

  本发明涉及一种二氢嘧啶类化合物及其作为药物的用途，尤其是作为治疗和预防乙型肝炎的药物的用途。具体地说，本发明涉及通式(I)或(Ia)所示的化合物或其对映异构体、非对映异构体、互变异构体、水合物、溶剂化物或药学上可接受的盐，其中各变量如说明书所定义。本发明还涉及通式(I)或(Ia)所示的化合物或其对映异构体、非对映异构体、互变异构体、水合物、溶剂化物或药学上可接受的盐作为药物的用途，尤其是作为治疗和预防乙型肝炎的药物的用途。
• [EN] MODULATORS OF LIVER RECEPTOR HOMOLOGUE 1 (LRH-1) AND USES<br/>[FR] MODULATEURS DE L'HOMOLOGUE 1 DU RÉCEPTEUR DU FOIE (LRH-1) ET LEURS UTILISATIONS
  申请人：UNIV EMORY

  公开号：WO2018170430A1

  公开（公告）日：2018-09-20

  This disclosure relates to modulators of liver receptor homologue 1 (LRH-1) and methods of managing disease and conditions related thereto. In certain embodiments, modulators are derivatives of hexahydropentalene. In certain embodiments, this disclosure relates to methods of treating or preventing cancer, diabetes, or cardiovascular disease by administering an effective amount of a hexahydropentalene derivative disclosed herein.

  这份披露涉及肝受体同源物1（LRH-1）的调节剂以及管理与之相关疾病和病况的方法。在某些实施例中，调节剂是六氢环戊二烯的衍生物。在某些实施例中，这份披露涉及通过给予本文披露的六氢环戊二烯衍生物的有效剂量来治疗或预防癌症、糖尿病或心血管疾病的方法。