3-三氟甲基-4-溴苯酚 | 320-49-0

• 物质功能分类: 有机原料 - 醇、酚、酚醇类化合物及衍生物 - 酚及其卤化、磺化、硝化或亚硝化衍生物
• 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-溴苯酚
• 中文别名: 4-溴-3-(三氟甲基)苯酚；对溴间三氟甲基苯酚；4-溴-3-三氟甲基苯酚
• 英文名称: 4-bromo-3-(trifluoromethyl)phenol
• 英文别名: 3-trifluoromethyl-4-bromophenol
• CAS: 320-49-0
• 化学式: C₇H₄BrF₃O
• 分子量: 241.007
• InChiKey: VOWPIDJSINRFPZ-UHFFFAOYSA-N

物化性质

• 熔点：
  44-46°C
• 沸点：
  61-63 °C(Press: 3.5-4.0 Torr)
• 密度：
  1.752±0.06 g/cm3(Predicted)
• 闪点：
  >110°(230°F)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  8
• 危险品标志：
  Xi
• 海关编码：
  2908199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,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: 4-Bromo-3-(trifluoromethyl)phenol
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: 4-Bromo-3-(trifluoromethyl)phenol
CAS number: 320-49-0

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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: C7H4BrF3O
Molecular weight: 241.0

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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
UN Number: UN3261 Class: 8 Packing group: III
Proper shipping name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (4-Bromo-3-(trifluoromethyl)phenol)

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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-溴苯酚 在 劳森试剂 、 硫酸 、 四丁基氟化铵 、 硝酸 、 palladium diacetate 、 sodium hydride 、 potassium carbonate 、 氯化铵 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 锌 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 溶剂黄146 、 N,N-二甲基甲酰胺 、 甲苯 、 mineral oil 为溶剂， 反应 54.0h， 生成 (R)-4-methyl-6-(3-methylazetidin-3-ylamino)-7-trifluoromethyl-2,10-dihydro-9-oxa-1,2,4a-triazaphenanthren-3-one trifluoroacetic acid
  参考文献：
  名称：

  TRIAZINONE COMPOUNDS

  摘要：

  本发明提供了一种公式(I)的化合物，其中变量如本文所述定义。所述化合物的药用盐、前药、生物活性代谢物、立体异构体和同分异构体。本发明的化合物可用于治疗免疫学和肿瘤学疾病。

  公开号：

  US20140206663A1
• 作为产物：
  描述：

  间三氟甲基苯酚 在 溶剂黄146 、 potassium bromide 作用下， 以 水 、 溶剂黄146 为溶剂， 以69%的产率得到3-三氟甲基-4-溴苯酚
  参考文献：
  名称：

  KBr 和 ZnAl-BrO3−-层状双氢氧化物对苯酚进行区域选择性单溴化

  摘要：

  以 KBr 和 ZnAl-BrO3--层状双氢氧化物（缩写为 ZnAl-BrO3--LDHs）作为溴化试剂，成功开发了苯酚的区域选择性单溴化反应。对位点比较有利，如果对位点被占用，则邻位点优先。该反应具有优异的区域选择性、廉价的溴化试剂、反应条件温和、原子经济性高、底物范围广等特点，为溴代苯酚的合成提供了一种有效的方法。

  DOI：

  10.3390/molecules25040914
• 作为试剂：
  描述：

  间三氟甲基苯酚 、 溴 、 水 在 二氯甲烷 、 碳酸氢钠 、 水 、 Sodium sulfate-III 、 3-三氟甲基-4-溴苯酚 作用下， 以 二硫化碳 为溶剂， 反应 2.25h， 以to obtain 3-trifluoromethyl-4-bromophenol (compound II, 4.4 g)的产率得到3-三氟甲基-4-溴苯酚
  参考文献：
  名称：

  2-trifluoromethyl-4-hydroxybenzoic acid

  摘要：

  公开的是一种新化合物2-三氟甲基-4-羟基苯甲酸，化学式如下：##STR1##

  公开号：

  US05183934A1

文献信息

• [EN] SUBSTITUTED PIPERAZINES, (1,4) DIASZEPINES, AND 2,5-DIAZABICYCLO (2.2.1) HEPTANES AS HISTAMINE H1 AND/OR H3 ANTAGONISTS OR HISTAMINE H3 REVERSE ANTAGONISTS<br/>[FR] PIPERAZINES, (1,4) DIAZEPINES, ET 2,5-DIAZABICYCLO (2.2.1) HEPTANES SUBSTITUES EN TANT QU'ANTAGONISTES DE L'HISTAMINE H1 ET/OU H3 OU ANTAGONISTES INVERSES DE L'HISTAMINE H3
  申请人：GLAXO GROUP LTD

  公开号：WO2004035556A1

  公开（公告）日：2004-04-29

  The present invention relates to novel piperazine and azepine derivatives having pharmacological activity, processes for their preparation, to compositions containing them and to their use in the treatment of neurodegenerative disorders including Alzheimer's disease.

  本发明涉及具有药理活性的新型哌嗪和氮杂七元环衍生物，其制备方法，含有它们的组合物以及它们在治疗包括阿尔茨海默病在内的神经退行性疾病中的应用。
• [EN] PYRIMIDINE CYCLOHEXENYL GLUCOCORTICOID RECEPTOR MODULATORS<br/>[FR] MODULATEURS DE RÉCEPTEURS DE GLUCOCORTICOÏDES DE TYPE PYRIMIDINE CYCLOHEXÉNYLE
  申请人：CORCEPT THERAPEUTICS INC

  公开号：WO2019236487A1

  公开（公告）日：2019-12-12

  The present invention provides a class of pyrimidinedione cyclohekenyl compounds and methods of using these compounds as glucocorticoid receptor modulators.

  本发明提供了一类吡啶二酮环己烯化合物以及将这些化合物用作糖皮质激素受体调节剂的方法。
• ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE
  申请人：Leivers Martin Robert

  公开号：US20090226398A1

  公开（公告）日：2009-09-10

  Disclosed are compounds and compositions of Formula (I), pharmaceutically acceptable salts and solvates thereof, and their preparation and uses for treating viral infections mediated at least in part by a virus in the Flaviviridae family of viruses.

  披露了公式(I)的化合物和组合物、药物可接受的盐和溶剂化物，以及它们的制备和使用，用于治疗至少部分由黄病毒科病毒家族中的病毒介导的病毒感染。
• Palladium(0)-Catalyzed Intermolecular Carbocyclization of (1,<i>n</i>)-Diynes and Bromophenols: An Efficient Route to Tricyclic Scaffolds
  作者：Lu Bai、Yini Yuan、Jingjing Liu、Jiaoyu Wu、Lingbo Han、Hui Wang、Yaoyu Wang、Xinjun Luan

  DOI：10.1002/anie.201601570

  日期：2016.6.6

  A novel palladium(0)‐catalyzed dearomative cyclization reaction of bromophenols with (1,n)‐diynes has been developed for building two new types of tricyclic architectures containing a quaternary carbon center. This method employs inexpensive bromophenols, and easily accessible tethered diynes. It exhibits a broad substrate scope and tolerates various functional groups. Preliminary results with commercially

  已开发出一种新颖的钯（0）催化的溴酚与（1，n）-二炔的脱芳香环化反应，用于构建两种新型的含季碳中心的三环结构。该方法使用廉价的溴酚和易于获得的束缚二炔。它具有广泛的底物范围，并能耐受各种官能团。商业上可获得的手性配体的初步结果表明，对映选择性变体对于两种环化过程都是可行的。
• [EN] NEW THIADIAZOLE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS DE THIADIAZOLE
  申请人：ALMIRALL SA

  公开号：WO2011035900A1

  公开（公告）日：2011-03-31

  The present invention relates to thiadiazole derivatives of formula (I), to processes for their preparation and to pharmaceutical compositions containing them. These compounds are potent agonists of S1P1 receptors and thus, they are useful In the treatment, prevention or suppression of diseases and disorders known to be susceptible to improvement by sphingosine-1-phosphate receptors agonists (S1P1), such as autoimmune diseases, chronic immune and inflammatory diseases, transplant rejection, malignant neoplastic diseases, angiogenic-related disorders, pain, neurological diseases, viral and infectious diseases.

  本发明涉及式(I)的噻二唑衍生物，其制备过程以及包含它们的药物组合物。这些化合物是S1P1受体的强激动剂，因此它们可用于治疗、预防或抑制那些已知可通过激动鞘氨醇-1-磷酸受体（S1P1）得到改善的疾病和失调，例如自身免疫性疾病、慢性免疫和炎症性疾病、移植排斥反应、恶性肿瘤、与血管生成相关的失调、疼痛、神经疾病、病毒性和传染性疾病。