4-溴-2-三氟甲基苯甲酸 | 509142-48-7

• 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: 4-溴-2-三氟甲基苯甲酸
• 中文别名: 4-溴-2-(三氟甲氧基)苯甲酸；2-(三氟甲氧基)-4-溴苯甲酸
• 英文名称: 4-bromo-2-(trifluoromethoxy)benzoic acid
• CAS: 509142-48-7
• 化学式: C₈H₄BrF₃O₃
• 分子量: 285.017
• InChiKey: LMFGPGVCUFRLQC-UHFFFAOYSA-N

物化性质

• 熔点：
  91～94℃
• 沸点：
  272.7±40.0 °C(Predicted)
• 密度：
  1.797±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  15
• 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：
  46.5
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险等级：
  IRRITANT
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,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-2-(trifluoromethoxy)benzoic acid
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-2-(trifluoromethoxy)benzoic acid
CAS number: 509142-48-7

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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: C8H4BrF3O3
Molecular weight: 285.0

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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：

  4-溴-2-三氟甲基苯甲酸 在 氯化亚砜 、 ammonium hydroxide 作用下， 以 二氯甲烷 、 四氢呋喃 为溶剂， 反应 3.0h， 以80.4%的产率得到4-Bromo-2-(trifluoromethoxy)benzamide
  参考文献：
  名称：

  CDK9激酶抑制剂

  摘要：

  本申请涉及CDK9激酶抑制剂，提供了具有式(I)的化合物或者其立体异构体、溶剂合物、代谢产物、药学上可接受的盐或前药，和包含其的药物组合物。还提供了化合物和药物组合物的在制备用于治疗癌症的药物中的应用。

  公开号：

  CN113666934B
• 作为产物：
  描述：

  4-bromo-2-(trifluoromethoxy)benzoic acid methyl ester 在 lithium hydroxide 、 水 、 盐酸 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 0.17h， 以79%的产率得到4-溴-2-三氟甲基苯甲酸
  参考文献：
  名称：

  WO2007/40440

  摘要：

  公开号：

文献信息

• [EN] MONOACYLGLYCEROL LIPASE MODULATORS<br/>[FR] MODULATEURS DE LA MONOACYLGLYCÉROL LIPASE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2021191359A1

  公开（公告）日：2021-09-30

  Fused and bridged compounds of Formula (I), and pharmaceutically acceptable salts, isotopes, N-oxides, solvates, and stereoisomers thereof, pharmaceutical compositions containing them, methods of making them, and methods of using them including methods for treating disease states, disorders, and conditions associated with MGL modulation, such as those associated with pain, psychiatric disorders, neurological disorders (including, but not limited to major depressive disorder, treatment resistant depression, anxious depression, autism spectrum disorders, Asperger syndrome, bipolar disorder), cancers and eye conditions: (I) wherein R1a, R1b, R2, and R3, are defined herein.

  化合物的融合和桥联化合物的化学式(I)，以及其药用可接受的盐、同位素、N-氧化物、溶剂合物和立体异构体，含有它们的药物组合物，制备它们的方法，以及使用它们的方法，包括用于治疗与MGL调节相关的疾病状态、紊乱和症状的方法，例如与疼痛、精神紊乱、神经紊乱（包括但不限于重度抑郁症、治疗抵抗性抑郁症、焦虑性抑郁症、自闭症谱系障碍、亚斯伯格综合症、双相情感障碍）、癌症和眼部疾病相关的方法：(I)其中R1a、R1b、R2和R3在此定义。
• [EN] [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES<br/>[FR] [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES
  申请人：BAYER AG

  公开号：WO2021028382A1

  公开（公告）日：2021-02-18

  The present invention covers [1,2,4]triazolo[1,5-c]quinazolin-5-amine compounds of general formula (I) in which R1, R2, R3, R4, R5, R6, R7 and R8 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of cancer or conditions with dysregulated immune responses or other disorders associated with aberrant AHR signaling, as a sole agent or in combination with other active ingredients.

  本发明涵盖了通式（I）中R1、R2、R3、R4、R5、R6、R7和R8如所定义的[1,2,4]三唑并[1,5-c]喹唑啉-5-胺化合物，以及制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是癌症或与异常AHR信号传导相关的疾病，或与失调免疫反应或其他与异常AHR信号传导相关的疾病有关的情况，作为唯一药剂或与其他活性成分组合使用。
• [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。
• New Pyridinones and Isoquinolinones as Inhibitors of the Bromodomain BRD9
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20180044335A1

  公开（公告）日：2018-02-15

  The present invention encompasses compounds of general formula (I) wherein the groups R 1 to R 9 , X 1 and X 2 have the meanings given in the claims and in the specification. The compounds of the invention are suitable for the treatment of diseases characterized by excessive or abnormal cell proliferation, e.g. cancer, pharmaceutical preparations containing such compounds and their uses as a medicament.

  本发明涵盖了一般式（I）的化合物，其中基团R1至R9，X1和X2的含义如权利要求和说明书中所述。本发明的化合物适用于治疗由细胞过度或异常增殖所特征化的疾病，例如癌症，含有这种化合物的制药制剂以及它们作为药物的用途。
• PESTICIDAL COMPOSITIONS AND PROCESSES RELATED THERETO
  申请人：Hunter James E.

  公开号：US20120329649A1

  公开（公告）日：2012-12-27

  This document discloses molecules having the following formula (“Formula One”): and processes associated therewith.

  这份文件披露了具有以下化学式（“化学式一”）的分子： 以及相关的工艺。