4-羟基-3-(三氟甲基)苯甲酸甲酯 | 115933-50-1

• 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-羟基-3-(三氟甲基)苯甲酸甲酯
• 中文别名: 3-三氟甲基-4-羟基苯甲酸甲酯
• 英文名称: methyl 4-hydroxy-3-(trifluoromethyl)benzoate
• CAS: 115933-50-1
• 化学式: C₉H₇F₃O₃
• 分子量: 220.148
• InChiKey: WIXKYCQCCJXQPN-UHFFFAOYSA-N

物化性质

• 熔点：
  167-169 °C
• 沸点：
  266.1±40.0 °C(Predicted)
• 密度：
  1.382±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2918290000
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 4-hydroxy-3-(trifluoromethyl)benzoate
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: Methyl 4-hydroxy-3-(trifluoromethyl)benzoate
CAS number: 115933-50-1

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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: C9H7F3O3
Molecular weight: 220.1

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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.

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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-羟基-3-(三氟甲基)苯甲酸甲酯 在 N-碘代丁二酰亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 methyl 4-hydroxy-3-iodo-5-trifluoromethyl benzoate
  参考文献：
  名称：

  NOVEL PHENOL DERIVATIVE

  摘要：

  揭示了一种新型化合物和一种药物产品，每种都具有显著的利尿酸效果。具体揭示了：一种新型酚衍生物，其通式（1）如图1所示；其药学上可接受的盐；该衍生物或盐的水合物；以及该衍生物或盐的溶剂化合物。（在该式中，R1和R2可以相同也可以不同，每个代表较低的烷基基团、较低的烯基基团、较低的炔基基团、较低的烷氧基团、卤代烷基基团、卤代烷氧基团、烷基硫基团、烷基亚硫基团、烷基磺基团、较低烷基取代的氨基甲酰基团、饱和的含氮杂环N-羰基团、卤素原子、氰基或氢原子；R3代表较低的烷基基团、卤代烷基基团、卤素原子、羟基或氢原子；X代表硫原子、—S(═O)—基团或—S(═O)2—基团。）

  公开号：

  US20120184587A1
• 作为产物：
  描述：

  4’-羟基-3’-(三氟甲基)苯乙酮 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 potassium carbonate 作用下， 以 甲醇 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 4-羟基-3-(三氟甲基)苯甲酸甲酯
  参考文献：
  名称：

  NOVEL PHENOL DERIVATIVE

  摘要：

  揭示了一种新型化合物和一种药物产品，每种都具有显著的利尿酸效果。具体揭示了：一种新型酚衍生物，其通式（1）如图1所示；其药学上可接受的盐；该衍生物或盐的水合物；以及该衍生物或盐的溶剂化合物。（在该式中，R1和R2可以相同也可以不同，每个代表较低的烷基基团、较低的烯基基团、较低的炔基基团、较低的烷氧基团、卤代烷基基团、卤代烷氧基团、烷基硫基团、烷基亚硫基团、烷基磺基团、较低烷基取代的氨基甲酰基团、饱和的含氮杂环N-羰基团、卤素原子、氰基或氢原子；R3代表较低的烷基基团、卤代烷基基团、卤素原子、羟基或氢原子；X代表硫原子、—S(═O)—基团或—S(═O)2—基团。）

  公开号：

  US20120184587A1

文献信息

• AMINO ALCOHOL DERIVATIVE, PHARMACEUTICAL COMPOSITION AND APPLICATION THEREOF
  申请人：Beijing Foreland Pharma Co., Ltd.

  公开号：US20210347745A1

  公开（公告）日：2021-11-11

  The present invention belongs to the field of medicine, and specifically discloses an amino alcohol derivative represented by Formula I, a pharmaceutically acceptable salt, solvate, polymorph or prodrug thereof. In addition, the present invention also discloses a pharmaceutical composition comprising the above substances, and a use of the substance in the preparation of a medicament for the prevention and treatment of an immune inflammatory disease, or a disease or condition associated with immunological competence such as multiple sclerosis, ALS, CIDP, systemic lupus erythematosus, rheumatoid arthritis, ulcerative colitis, psoriasis, polymyositis, etc.

  本发明属于医学领域，具体公开了由式I表示的氨基醇衍生物，其药学上可接受的盐、溶剂合物、多型或前药。此外，本发明还公开了包括上述物质的药物组合物，以及该物质在制备用于预防和治疗免疫性炎症性疾病或与免疫功能相关的疾病或病症，如多发性硬化症、肌萎缩侧索硬化症、慢性炎性脱髓鞘性多发性神经病、系统性红斑狼疮、类风湿关节炎、溃疡性结肠炎、牛皮癣、多发性肌炎等药物的制备中的用途。
• SUBSTITUTED TRICYCLIC ACID DERIVATIVES AS S1P1 RECEPTOR AGONISTS USEFUL IN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISORDERS
  申请人：Jones Robert M.

  公开号：US20110160243A1

  公开（公告）日：2011-06-30

  The present invention relates to certain substituted tricyclic acid derivatives of Formula (I) and pharmaceutically acceptable salts thereof, which exhibit useful pharmacological properties, for example, as agonists of the S1P1 receptor. Also provided by the present invention are pharmaceutical compositions containing compounds of the invention, and methods of using the compounds and compositions of the invention in the treatment of S1P1-associated disorders, for example, psoriasis, rheumatoid arthritis, Crohn's disease, transplant rejection, multiple sclerosis, systemic lupus erythematosus, ulcerative colitis, type I diabetes, acne, myocardial ischemia-reperfusion injury, hypertensive nephropathy, glomerulosclerosis, gastritis, polymyositis, thyroiditis, vitiligo, hepatitis, biliary cirrhosis, microbial infections and associated diseases, viral infections and associated diseases, diseases and disorders mediated by lymphocytes, auto immune diseases, inflammatory diseases, and cancer.

  本发明涉及某些取代的三环酸衍生物，其具有式(I)和药用可接受的盐，并表现出有用的药理性质，例如，作为S1P1受体的激动剂。本发明还提供了含有发明的化合物的药物组合物，以及使用发明中的化合物和组合物治疗与S1P1相关的疾病的方法，例如，银屑病、类风湿性关节炎、克罗恩病、移植排斥反应、多发性硬化症、系统性红斑狼疮、溃疡性结肠炎、I型糖尿病、痤疮、心肌缺血再灌注损伤、高血压肾病、肾小球硬化症、胃炎、多发性肌炎、甲状腺炎、白癜风、肝炎、胆汁性肝硬化、微生物感染及相关疾病、病毒感染及相关疾病、由淋巴细胞介导的疾病和障碍、自身免疫性疾病、炎症性疾病和癌症。
• Ester derivatives and medicinal use thereof
  申请人：Hagiwara Atsushi

  公开号：US20060089392A1

  公开（公告）日：2006-04-27

  The present invention relates to an ester represented by the formula [1]: or its pharmaceutically acceptable salt, or use of the same. The compound represented by the formula [1] or its pharmaceutically acceptable salt is useful as an agent for the treatment or prophylaxis of hyperlipidemia or the like, since it disappears very rapidly in the living body and has an excellent MTP inhibitory activity.

  本发明涉及如下公式[1]所示的酯： 或其药用可接受的盐，或其使用。由于公式[1]所示的化合物或其药用可接受的盐在生物体内消失得非常快，并且具有出色的MTP抑制活性，因此它可用作治疗或预防高脂血症等的药物。
• Novel bicyclic sulfonamide derivatives which are L-CPT1 inhibitors
  申请人：Ackermann Jean

  公开号：US20070191603A1

  公开（公告）日：2007-08-16

  The invention is concerned with novel heterobicyclic derivatives of formula (I) wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , V, W, X and Y are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit L-CPT1 and can be used as medicaments.

  这项发明涉及公式（I）的新异双环衍生物，其中R1、R2、R3、R4、R5、R6、V、W、X和Y的定义如描述和索赔中所述，以及其生理上可接受的盐和酯。这些化合物抑制L-CPT1，可用作药物。
• [EN] PIPERAZINE DERIVATIVES AS MAGL INHIBITORS<br/>[FR] DÉRIVÉS DE PIPÉRAZINE UTILISÉS EN TANT QU'INHIBITEURS DE MAGL
  申请人：HOFFMANN LA ROCHE

  公开号：WO2019072785A1

  公开（公告）日：2019-04-18

  The invention provides new heterocyclic compounds having general Formula (I), or a pharmaceutically acceptable salt thereof, wherein R1, R2, X, Y1 and Y2 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）的新的杂环化合物，或其药用可接受的盐，其中R1、R2、X、Y1和Y2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。