2-溴-4-(三氟甲基)苯甲腈 | 35764-15-9

• 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-4-(三氟甲基)苯甲腈
• 中文别名: 2-溴-4-三氟甲基苯腈
• 英文名称: 2-bromo-4-(trifluoromethyl)benzonitrile
• CAS: 35764-15-9
• 化学式: C₈H₃BrF₃N
• mdl: MFCD06659467
• 分子量: 250.018
• InChiKey: YQDJZASWOJHHGY-UHFFFAOYSA-N

物化性质

• 沸点：
  252℃
• 密度：
  1.71
• 闪点：
  106℃

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-4-(trifluoromethyl)benzonitrile
Synonyms:

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

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Bromo-4-(trifluoromethyl)benzonitrile
CAS number: 35764-15-9

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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.
Store in closed vessels.
Storage:

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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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H3BrF3N
Molecular weight: 250

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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 fluoride, 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
Non-harzardous for air and ground transportation.

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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：

  2-溴-4-(三氟甲基)苯甲腈 在 羟胺 、 sodium methylate 、 copper diacetate 、 potassium carbonate 作用下， 以 甲醇 、 乙醇 、 N,N-二甲基乙酰胺 、 水 为溶剂， 反应 4.17h， 生成 1-phenyl-6-(trifluoromethyl)-1H-indazol-3-amine
  参考文献：
  名称：

  Cascade Synthesis of Kinase-Privileged 3-Aminoindazoles via Intramolecular N–N Bond Formation

  摘要：

  DOI：

  10.1021/acs.joc.1c03057

文献信息

• Synthesis of Isoquinolones by Sequential Suzuki Coupling of 2-Halobenzonitriles with Vinyl Boronate Followed by Cyclization
  作者：Saul Jaime-Figueroa、Michael J. Bond、J. Ignacio Vergara、Jake C. Swartzel、Craig M. Crews

  DOI：10.1021/acs.joc.1c00472

  日期：2021.6.18

  A novel, facile, and expeditious two-step synthesis of 3,4-unsubstituted isoquinolin-1(2H)-ones from a Suzuki cross-coupling between 2-halobenzonitriles and commercially available vinyl boronates followed by platinum-catalyzed nitrile hydrolysis and cyclization is described.

  通过2-卤代苯甲腈和市售乙烯基硼酸酯之间的 Suzuki 交叉偶联，然后铂催化的腈水解和环化，一种新颖、简便且快速的两步合成 3,4-未取代的异喹啉-1(2 H )-酮被描述。
• [EN] DIHYDROBENZOXAZINE AND TETRAHYDROQUINOXALINE SODIUM CHANNEL INHIBITORS<br/>[FR] INHIBITEURS DES CANAUX SODIQUES DE TYPE DIHYDROBENZOXAZINE ET TÉTRAHYDROQUINOXALINE
  申请人：AMGEN INC

  公开号：WO2013122897A1

  公开（公告）日：2013-08-22

  The present invention provides compounds of Formula I, or pharmaceutically acceptable salts thereof, that are inhibitors of voltage-gated sodium channels, in particular Nav 1.7. The compounds are useful for the treatment of diseases treatable by inhibition of sodium channels such as pain disorders. Also provided are pharmaceutical compositions containing compounds of the present invention.

  本发明提供了式I的化合物或其药学上可接受的盐，这些化合物是电压门控钠通道的抑制剂，特别是Nav 1.7。这些化合物对于治疗可通过抑制钠通道治疗的疾病，如疼痛障碍，是有用的。还提供了含有本发明化合物的药物组合物。
• 마이크로웨이브를 이용하여 DMP를 리간드 구조로 포함한 동종리간드 이리듐 인광발광소재의 합성방법
  申请人：Korea University Research and Business Foundation, Sejong Campus 고려대학교 세종산학협력단(120160588723) Corp. No ▼ 164771-0006826BRN ▼630-82-00092

  公开号：KR20180050795A

  公开（公告）日：2018-05-16

  본 발명은 DMP(dimethylphenyl) 리간드 기반의 이리듐 화합물을 높은 수율과 우수한 공정 효율로 합성이 가능한 합성방법으로서, (ⅰ) 마이크로 웨이브 반응기를 활용하고, (ⅱ) 반응과정 중 "이리듐" 이합체 구조를 사용하여 종래 알려진 수율 대비 현저히 향상된 수율을 거둘 수 있는 합성방법에 관한 것이다.

  这项发明涉及一种基于DMP（二甲基苯基）配体的铱化合物的合成方法，可以以高产率和优异的工艺效率合成，（ⅰ）利用微波反应器，（ⅱ）利用“铱”异构体结构在反应过程中，可以获得明显提高产率的合成方法，相较于传统已知的产率。
• [EN] HISTONE DEMETHYLASE INHIBITORS<br/>[FR] INHIBITEURS D'HISTONE DÉMÉTHYLASE
  申请人：QUANTICEL PHARMACEUTICALS INC

  公开号：WO2014100818A1

  公开（公告）日：2014-06-26

  The present invention relates generally to compositions and methods for treating cancer and neoplastic disease. Provided herein are substituted amidopyridine or amidopyridazine derivative compounds and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for inhibition histone demethylase. Furthermore, the subject compounds and compositions are useful for the treatment of cancer, such as prostate cancer, breast cancer, bladder cancer, lung cancer and/or melanoma and the like.

  本发明一般涉及治疗癌症和肿瘤性疾病的组合物和方法。本文提供了取代的吡啶或吡啶二氮杂环衍生物化合物和包含该化合物的药物组合物。所述化合物和组合物可用于抑制组蛋白去甲基化酶。此外，所述化合物和组合物可用于治疗癌症，如前列腺癌、乳腺癌、膀胱癌、肺癌和/或黑色素瘤等。
• [EN] AMIDOPYRIMIDONE DERIVATIVES<br/>[FR] DÉRIVÉS D'AMIDOPYRIMIDONE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021259815A1

  公开（公告）日：2021-12-30

  The present invention provides compounds of formula I or II: wherein X1, X3, R1, R2, R3, R4 and R5 are as described herein, as well as pharmaceutically acceptable salts thereof. Further the present invention is concerned with the manufacture of the compounds of formula I, pharmaceutical compositions comprising them and their use as medicaments.

  本发明提供了以下公式I或II的化合物：其中X1、X3、R1、R2、R3、R4和R5如本文所述，以及其药学上可接受的盐。此外，本发明涉及制备公式I的化合物、包含它们的药物组合物以及它们作为药物的用途。