3-溴-2-氯-5-三氟甲基吡啶 | 71701-92-3

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 3-溴-2-氯-5-三氟甲基吡啶
• 中文别名: 3-溴-2-氯-5-三氟甲基砒啶；2-氯-3-溴-5-三氟甲基吡啶
• 英文名称: 3-bromo-2-chloro-5-(trifluoromethyl)pyridine
• 英文别名: 2-chloro-3-bromo-5-(trifluoromethyl)pyridine
• CAS: 71701-92-3
• 化学式: C₆H₂BrClF₃N
• 分子量: 260.441
• InChiKey: GVQLMGPWTHAUPV-UHFFFAOYSA-N

物化性质

• 熔点：
  28-32℃
• 沸点：
  210.5±35.0 °C(Predicted)
• 密度：
  1.804±0.06 g/cm3(Predicted)
• 闪点：
  98°(208°F)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  12.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险等级：
  6.1
• 危险品标志：
  Xi
• 安全说明：
  S22,S24/25,S26,S36/37,S38,S45,S51,S7/9
• 危险类别码：
  R25,R36/37/38
• WGK Germany：
  3
• 海关编码：
  2933399090
• 危险品运输编号：
  UN 2811
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P301+P310,P302+P352,P305+P351+P338
• 危险性描述：
  H301,H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-2-chloro-5-trifluoromethylpyridine
Synonyms: 3-Bromo-2-chloro-5-(trifluoromethyl)pyridine

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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

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Bromo-2-chloro-5-trifluoromethylpyridine
CAS number: 71701-92-3

---

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: C6H2BrClF3N
Molecular weight: 260.4

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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 chloride, hydrogen fluoride, hy-
drogen 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. (3-Bromo-2-chloro-5-trifluoromethylpyridine)

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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-溴-2-氯-5-三氟甲基吡啶 在 sodium methylate 作用下， 以 甲醇 为溶剂， 生成 3-溴-2-甲氧基-5-三氟甲基吡啶
  参考文献：
  名称：

  N-cyanomethyl-2-pyridinone insecticides

  摘要：

  N-氰甲基-2-吡啶酮通过碱金属取代的2-吡啶酸盐与单卤代乙腈反应制备，并发现具有杀虫性能。碱金属取代的2-吡啶酸盐可以事先形成，或者从相应的2-卤代吡啶或2-吡啶醇在反应介质中制备。例如，N-氰甲基-3-氟-5-(三氟甲基)-2-吡啶酮是由2,3-二氟-5-(三氟甲基)吡啶制备的，并发现在接触和系统性上都可以控制星花叶蝉。

  公开号：

  US04931452A1
• 作为产物：
  描述：

  2-羟基-3-溴-5-三氟甲基吡啶 在 五氯化磷 、 三氯氧磷 作用下， 生成 3-溴-2-氯-5-三氟甲基吡啶
  参考文献：
  名称：

  Chemical compounds

  摘要：

  化学式（I）中的杀虫化合物，其中R¹、R²、R³和R⁴可独立选择氢、氰基、卤素、可能被卤素取代的较低烷基、可能被卤素取代的较低烷氧基、可能被卤素取代的较低烯基、氨基和单取代或双取代的（较低烷基）氨基；R⁶为氧或硫；R⁷、R⁸和R¹⁰可独立选择氢、卤素、氰基、可能被卤素取代的较低烷基、可能被卤素取代的较低烷氧基、可能被卤素取代的较低硫代烷氧基；R⁹为可能被卤素取代的较低烷基或可能被卤素取代的较低烯基。这些化合物的制备以及它们在对抗昆虫、螨虫和线虫害中的应用也有描述。

  公开号：

  EP0272824A3

文献信息

• Modulators of the Cystic Fibrosis Transmembrane Conductance Regulator Protein and Methods of Use
  申请人：AbbVie S.à.r.l.

  公开号：US20190077784A1

  公开（公告）日：2019-03-14

  The invention discloses compounds of Formula (I), wherein A 1 , R 1 , R 2 , R 3 , R 4 , and n are as defined herein. The present invention relates to compounds and their use in the treatment of cystic fibrosis, methods for their production, pharmaceutical compositions comprising the same, and methods of treating cystic fibrosis by administering a compound of the invention.

  该发明揭示了式（I）的化合物， 其中A 1 ，R 1 ，R 2 ，R 3 ，R 4 和n如本文所定义。本发明涉及化合物及其在囊性纤维化治疗中的应用，其生产方法，包含相同化合物的药物组合物，以及通过给予该发明的化合物来治疗囊性纤维化的方法。
• 1,2,3,4-TETRAHYDROQUINOXALINE DERIVATIVE, PREPARATION METHOD THEREFOR AND APPLICATION THEREOF
  申请人：Abbisko Therapeutics Co., Ltd.

  公开号：US20220009894A1

  公开（公告）日：2022-01-13

  A 1,2,3,4-tetrahydroquinoxaline derivative having a structure as represented by formula (I), preparation method therefor and application thereof. These compounds can be widely applied to preparation of drugs for treating one or more tumors, cancers, metabolic diseases, autoimmune diseases or disorders, and a new generation of RORγt agonist drugs is expected to be developed.

  一种具有如公式（I）所示结构的1,2,3,4-四氢喹喔啉衍生物，其制备方法及应用。这些化合物可以广泛应用于制备用于治疗一个或多个肿瘤、癌症、代谢性疾病、自身免疫疾病或紊乱的药物，预计将开发出新一代RORγt激动剂药物。
• [EN] SUBSTITUTED PYRROLIDINES AND THEIR USE<br/>[FR] PYRROLIDINES SUBSTITUÉES ET LEUR UTILISATION
  申请人：ABBVIE SARL

  公开号：WO2019193062A1

  公开（公告）日：2019-10-10

  The invention discloses compounds of Formula (I) wherein R1, R2, R3, R3A, R4, and R5 are as defined herein. The present invention relates to compounds and their use in the treatment of cystic fibrosis, methods for their production, pharmaceutical compositions comprising the same, and methods of treating cystic fibrosis by administering a compound of the invention.

  该发明公开了式（I）中R1、R2、R3、R3A、R4和R5的化合物。本发明涉及这些化合物及其在囊性纤维化治疗中的应用，其生产方法，包含这些化合物的药物组合物，以及通过给予该发明的化合物来治疗囊性纤维化的方法。
• Discovery of LYC-55716: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor-γ (RORγ) Agonist for Use in Treating Cancer
  作者：Thomas D. Aicher、Chad A. Van Huis、Alexander R. Hurd、Donald J. Skalitzky、Clarke B. Taylor、Omar M. Beleh、Gary Glick、Peter L. Toogood、Bing Yang、Tao Zheng、Changxin Huo、Jie Gao、Chenxi Qiao、Xiaolong Tian、Junping Zhang、Kellie Demock、Ling-Yang Hao、Charles A. Lesch、Rodney W. Morgan、Jacques Moisan、Yahong Wang、JoAnn Scatina、Chrystal M. Paulos、Weiping Zou、Laura L. Carter、Xiao Hu

  DOI：10.1021/acs.jmedchem.1c00731

  日期：2021.9.23

  hypothesized to render immune infiltrates more effective at countering tumor growth. To test this hypothesis, a family of benzoxazines was optimized to provide LYC-55716 (37c), a potent, selective, and orally bioavailable small-molecule RORγ agonist. LYC-55716 decreases tumor growth and enhances survival in preclinical tumor models and was nominated as a clinical development candidate for evaluation in

  视黄酸受体相关孤儿受体 γ（RORc、RORγ 或 NR1F3）是核受体主转录因子，可驱动产生 IL-17 的 T 辅助细胞 (Th17)、细胞毒性 T 细胞 (Tc17) 和细胞的功能和发育。先天淋巴细胞的亚群。假设肿瘤微环境中 RORγ + T 细胞的激活可以使免疫浸润更有效地对抗肿瘤生长。为了检验这一假设，对苯并嗪家族进行了优化，以提供 LYC-55716 ( 37c )，这是一种有效的、选择性的、口服生物可利用的小分子 RORγ 激动剂。 LYC-55716 可减少临床前肿瘤模型中的肿瘤生长并提高生存率，并被提名为用于实体瘤患者评估的临床开发候选药物。
• NOVEL SUBSTITUTED BIARYL COMPOUNDS AS INDOLEAMINE 2,3-DIOXYGENASE (IDO) INHIBITORS
  申请人：Merck Sharp & Dohme Corp.

  公开号：US20190144433A1

  公开（公告）日：2019-05-16

  Disclosed herein is a compound of formula (I), or a pharmaceutically acceptable salt thereof: Also disclosed herein are uses of a compound disclosed herein in the potential treatment or prevention of an IDO-associated disease or disorder. Also disclosed herein are compositions comprising a compound disclosed herein. Further disclosed herein are uses of a composition in the potential treatment or prevention of an IDO-associated disease or disorder.

  本文披露了一种具有化学式（I）的化合物，或其药学上可接受的盐：本文还披露了本文披露的化合物在潜在的治疗或预防IDO相关疾病或紊乱中的用途。本文还披露了包含本文披露的化合物的组合物。本文还披露了组合物在潜在的治疗或预防IDO相关疾病或紊乱中的用途。