3-三氟甲基-4-溴苯甲醚 | 400-72-6

• 物质功能分类: 有机原料 - 醚类化合物及其衍生物
• 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: 3-三氟甲基-4-溴苯甲醚
• 中文别名: 4-溴-3-(三氟甲基)苯甲醚；4-溴-3-三氟甲基苯甲醚
• 英文名称: 1-bromo-4-methoxy-2-(trifluoromethyl)benzene
• 英文别名: 3-trifluoromethyl-4-bromoanisole；3-trifluoromethyl-4-bromo-1-methoxy-benzene
• CAS: 400-72-6
• 化学式: C₈H₆BrF₃O
• 分子量: 255.034
• InChiKey: NSGGOSHNRGWKCM-UHFFFAOYSA-N

物化性质

• 沸点：
  217.8±40.0 °C(Predicted)
• 密度：
  1.563±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2909309090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Bromo-3-trifluoromethylanisole
Product Name:
Synonyms: 1-Bromo-4-methoxy-2-(trifluoromethyl)benzene

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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.
4-Bromo-3-trifluoromethylanisole
Ingredient name:
CAS number: 400-72-6

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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: C8H6BrF3O
Molecular weight: 255.0

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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：

  3-三氟甲基-4-溴苯甲醚 在 copper(l) iodide 、 四(三苯基膦)钯 、 palladium 10% on activated carbon 、 氢气 、 三乙胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙酸乙酯 、 乙腈 为溶剂， 反应 48.0h， 生成 (4aR,8aS)-6-[3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]- 4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
  参考文献：
  名称：

  [EN] RADIOLABELED COMPOUNDS
  [FR] COMPOSÉS RADIOMARQUÉS

  摘要：

  这项发明提供了新的放射标记的单酰甘油酶（MAGL）抑制剂，可用于医学成像，如正电子发射断层扫描（PET）、单光子发射计算机断层扫描（SPECT）和/或放射自显影。

  公开号：

  WO2021048241A1
• 作为产物：
  描述：

  3-(三氟甲基)苯甲醚 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 水 作用下， 以 丙酮 为溶剂， 反应 0.08h， 生成 3-三氟甲基-4-溴苯甲醚
  参考文献：
  名称：

  Synthesis of Novel Structurally Simplified Estrogen Analogues with Electron-Donating Groups in Ring A

  摘要：

  合成了一系列25种新型雌激素类似物，这些化合物通过五个至八个步骤，主要以市售的取代茴香醚为原料，经过溴化、甲醛化、Corey-Fuchs反应、消除反应及Sonogashira反应制备得到。

  DOI：

  10.1055/s-0029-1216810

文献信息

• 2-saccharinylmethyl aryl carboxylates useful as proteolytic enzyme
  申请人：Sterling Winthrop Inc.

  公开号：US05512589A1

  公开（公告）日：1996-04-30

  A compound having the formula: ##STR1## wherein Ar, R.sup.4 and R.sup.5 are defined herein have pharmaceutical utility as proteolytic enzyme inhibitors.

  具有以下化学式的化合物：##STR1## 其中Ar，R.sup.4和R.sup.5的定义如下，在药物上具有蛋白酶抑制剂的用途。
• [EN] CXCR3 RECEPTOR AGONISTS<br/>[FR] AGONISTES DU RÉCEPTEUR CXCR3
  申请人：CELGENE INT II SARL

  公开号：WO2018045246A1

  公开（公告）日：2018-03-08

  Compounds are provided having the structure of the following Formula I: where R, R1, R2, R3a and R3b are as defined herein. Pharmaceutical compositions comprising such compounds, as well as methods related to their manufacture and use, are also provided.

  提供具有以下式I结构的化合物：其中R、R1、R2、R3a和R3b如本文所述定义。还提供了包含这些化合物的药物组合物，以及与它们的制造和使用相关的方法。
• [EN] NEW HETEROCYCLIC COMPOUNDS AS MONOACYLGLYCEROL LIPASE INHIBITORS<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROCYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS DE MONOACYLGLYCÉROL LIPASE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2020035425A1

  公开（公告）日：2020-02-20

  The invention provides new heterocyclic compounds having the general formula (I) wherein A, L, X, m, n, R1 and R2 are as described herein, compositions including the compounds, processes of manufacturing the compounds, methods of using the compounds and methods of determining the monoacylglycerol lipase (MAGL) inhibitory activity of the compounds.

  这项发明提供了具有一般式(I)的新杂环化合物，其中A、L、X、m、n、R1和R2如本文所述，包括这些化合物的组合物，制造这些化合物的方法，使用这些化合物的方法以及确定这些化合物的单酰基甘油酶（MAGL）抑制活性的方法。
• [EN] NEW HETEROCYCLIC COMPOUNDS AS MONOACYLGLYCEROL LIPASE INHIBITORS<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE MONOACYLGLYCÉROL LIPASE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2020035424A1

  公开（公告）日：2020-02-20

  The invention provides new heterocyclic compounds having the general formula (I) wherein A, L, X, m, n, R1 and R2 are as described herein, compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds.

  这项发明提供了具有一般式(I)的新杂环化合物，其中A、L、X、m、n、R1和R2如本文所述，包括这些化合物的组合物，制造这些化合物的方法以及使用这些化合物的方法。
• Red emissive sulfone-rhodols as mitochondrial imaging agents
  作者：Kateryna V. Vygranenko、Yevgen M. Poronik、Antoni Wrzosek、Adam Szewczyk、Daniel T. Gryko

  DOI：10.1039/d1cc02687a

  日期：——

  The controlled hydrolysis of sulfone-rhodamines affords a series of core-modified red-emitting rhodols, the fluorescence of which is sensitive to solvent polarity. After equipping with PPh₃⁺ group they selectively stain mitochondria.

  磺酮罗丹明的受控水解产生了一系列经过核修饰的红色发射罗多尔，其荧光对溶剂极性敏感。在配备PPh₃⁺基团后，它们能选择性地染色线粒体。