3-溴-5-(三氟甲氧基)苯甲醛 | 886498-07-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-溴-5-(三氟甲氧基)苯甲醛
• 英文名称: 3-bromo-5-(trifluoromethoxy)benzaldehyde
• CAS: 886498-07-3
• 化学式: C₈H₄BrF₃O₂
• 分子量: 269.018
• InChiKey: ALIVUZVZCLVJQN-UHFFFAOYSA-N

物化性质

• 沸点：
  236.8±35.0 °C(Predicted)
• 密度：
  1.706±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2913000090
• 危险性防范说明：
  P261,P280,P305+P351+P338,P304+P340,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Bromo-5-(trifluoromethoxy)benzaldehyde
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and 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
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
3-Bromo-5-(trifluoromethoxy)benzaldehyde
Ingredient name:
CAS number: 886498-07-3

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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: C8H4BrF3O2
Molecular weight: 269

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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 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：

  3-溴-5-(三氟甲氧基)苯甲醛 在 tris-(dibenzylideneacetone)dipalladium(0) 、 caesium carbonate 、 对甲苯磺酸 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 甲苯 为溶剂， 反应 20.0h， 生成 1-(3-(1,3-dioxolan-2-yl)-5-(trifluoromethoxy)phenyl)-4-isopropylpiperazine
  参考文献：
  名称：

  CYCLIC AMINES AS BROMODOMAIN INHIBITORS

  摘要：

  本公开涉及一些化合物，这些化合物通过结合溴结构域来抑制BET蛋白的功能，并且它们在治疗中的应用。

  公开号：

  US20140142102A1

文献信息

• [EN] PYRROLO-PYRROLE CARBAMATE AND RELATED ORGANIC COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND MEDICAL USES THEREOF<br/>[FR] COMPOSÉS DE PYRROLO-PYRROLE CARBAMATE ET COMPOSÉS ORGANIQUES ASSOCIÉS, COMPOSITIONS PHARMACEUTIQUES ET LEURS UTILISATIONS MÉDICALES
  申请人：ABIDE THERAPEUTICS INC

  公开号：WO2015003002A1

  公开（公告）日：2015-01-08

  The invention provides pyrrolo-pyrrole carbamate and related organic compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat medical disorders, e.g., solid tumor cancer, obesity, Down's syndrome, Alzheimer's disease, or pain, in a patient. The octahydropyrrolo pyrrole carbamates could be derived from hexafluoroisopropanol, Ν,Ν-disuccinimide and such. The activity of carbamates in MAGL, FAAH, and ABHD6 assays are also described.

  这项发明提供了吡咯-吡咯氨基甲酸酯及相关有机化合物，含有这些化合物的组合物，医疗工具包，以及使用这些化合物和组合物治疗患者的方法，例如固体肿瘤癌症、肥胖症、唐氏综合征、阿尔茨海默病或疼痛。八氢吡咯-吡咯氨基甲酸酯可以由六氟异丙醇、Ν,Ν-二琥珀酰亚胺等物质衍生而来。此外还描述了氨基甲酸酯在MAGL、FAAH和ABHD6测定中的活性。
• [EN] NOVEL HETEROARYL-TRIAZOLE COMPOUNDS AS PESTICIDES<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROARYLE-TRIAZOLE UTILISÉS COMME PESTICIDES
  申请人：BAYER AG

  公开号：WO2021013719A1

  公开（公告）日：2021-01-28

  The present invention relates to novel heteroaryl-triazole compounds of the general formula (I), in which the structural elements R1, R2, R3, R4 and R5 have the meaning given in the description, to formulations and compositions comprising such compounds and for their use in the control of animal pests including arthropods and insects in plant protection and to their use for control of ectoparasites on animals.

  本发明涉及一类新颖的杂芳基-三唑化合物，其通用公式为(I)，其中结构元素R1、R2、R3、R4和R5的含义如描述中所述，涉及包含此类化合物的制剂和组合物，以及它们在植物保护中用于控制包括节肢动物和昆虫的动物害虫的应用，以及它们用于控制动物体外寄生虫的应用。
• Substituted 2,3-dihydro-1H-inden-1-one Retinoic acid-related orphan nuclear receptor Antagonists for Treating Multiple Sclerosis
  申请人：Arrien Pharmaceuticals LLC

  公开号：US20150072980A1

  公开（公告）日：2015-03-12

  The present invention is directed to compounds, their synthesis, and their use as antagonists, inverse agonists, modulators and or inhibitors of the Retinoic acid-related orphan nuclear receptor γt (RORγt)/RORγ. The compounds of the present invention are useful for modulating RORγt)/RORγ activity and for treating diseases or conditions mediated by RORγt)/RORγ such as for example, disease states associated with immunopathology of human autoimmune diseases such as Multiple Sclerosis (MS), Rheumatoid Arthritis (RA), Inflammatory Colitis, Psoriasis, COPD, Pain, Obesity, Diabetes, Dyslipidemia, Osteoporosis, Asthma, Neurodegenerative diseases and Cancer.

  本发明涉及化合物、它们的合成以及它们作为Retinoic acid-related orphan核受体γt (RORγt)/RORγ的拮抗剂、逆向激动剂、调节剂和/或抑制剂的用途。本发明的化合物对调节RORγt)/RORγ活性以及治疗由RORγt)/RORγ介导的疾病或病况具有用处，例如与人类自身免疫疾病的免疫病理学相关的疾病状态，如多发性硬化症（MS）、类风湿关节炎（RA）、炎症性结肠炎、牛皮癣、慢性阻塞性肺病（COPD）、疼痛、肥胖、糖尿病、血脂异常、骨质疏松症、哮喘、神经退行性疾病和癌症。
• [EN] META-AZACYCLIC AMINO BENZOIC ACID DERIVATIVES AS PAN INTEGRIN ANTAGONISTS<br/>[FR] DÉRIVÉS D'ACIDE AMINOBENZOÏQUE MÉTA-AZACYCLIQUE À TITRE D'ANTAGONISTES DE PAN-INTÉGRINE
  申请人：UNIV SAINT LOUIS

  公开号：WO2017117538A1

  公开（公告）日：2017-07-06

  The present disclosure provides pharmaceutical agents of the formula: wherein the variables are defined herein. Also provided are pharmaceutical compositions, kits and articles of manufacture comprising such pharmaceutical agents. Methods of using the pharmaceutical agents for the treatment of a variety of diseases and disorders are also provided.

  本公开提供了以下公式的药物代理：其中变量在此处定义。还提供了包含这种药物代理的药物组合物、工具包和制造品。还提供了使用这种药物代理治疗各种疾病和疾病的方法。
• [EN] NOVEL HETEROARYL-TRIAZOLE COMPOUNDS AS PESTICIDES<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROARYLE-TRIAZOLE EN TANT QUE PESTICIDES
  申请人：BAYER AG

  公开号：WO2021105091A1

  公开（公告）日：2021-06-03

  The present invention relates to novel heteroaryl-triazole compounds of the general formula (I), in which the structural elements X, R1, R2, R3, R4 and R5 have the meaning given in the description, to formulations and compositions comprising such compounds and for their use in the control of animal pests including arthropods and insects in plant protection and to their use for control of ectoparasites on animals.

  本发明涉及一种新颖的杂环芳基-三唑化合物，其一般式为（I），其中结构元素X、R1、R2、R3、R4和R5的含义如描述中所述，以及包含这些化合物的配方和组合物，用于控制包括节肢动物和昆虫在内的动物害虫，用于植物保护，并用于控制动物体表寄生虫。