4-氨基-2-(三氟甲基)苯酚 | 1535-76-8

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯酚系列
• 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-氨基-2-(三氟甲基)苯酚
• 英文名称: 4-amino-2-(trifluoromethyl)phenol
• CAS: 1535-76-8
• 化学式: C₇H₆F₃NO
• mdl: MFCD01862105
• 分子量: 177.126
• InChiKey: OHNDAXCVWUKVHF-UHFFFAOYSA-N

物化性质

• 熔点：
  203-204 °C (decomp)
• 沸点：
  255℃
• 密度：
  1.432
• 闪点：
  108℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  46.2
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 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-Amino-2-(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-Amino-2-(trifluoromethyl)phenol
CAS number: 1535-76-8

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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, refrigerated.
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: C7H6F3NO
Molecular weight: 177.1

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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, nitrogen oxides, 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  4-甲氧基-3-三氟甲基苯胺	4-methoxy-3-(trifluoromethyl)aniline	393-15-7	C8H8F3NO	191.153
  2-三氟甲基-4-硝基苯酚	4-nitro-2-(trifluoromethyl)phenol	1548-61-4	C7H4F3NO3	207.109
  2-甲氧基-5硝基三氟甲苯	1-methoxy-4-nitro-2-(trifluoromethyl)benzene	654-76-2	C8H6F3NO3	221.136
  ——	2-Benzyloxy-5-nitrotrifluormethylbenzol	39062-69-6	C14H10F3NO3	297.234

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	2-methyl-N-[4-hydroxy-3-(trifluoromethyl)phenyl]propanamide	141304-68-9	C11H12F3NO2	247.217
  4-氯-2-(三氟甲基)苯酚	2-trifluoromethyl-4-chlorophenol	53903-51-8	C7H4ClF3O	196.556

反应信息

• 作为反应物：
  描述：

  4-氨基-2-(三氟甲基)苯酚 在 盐酸 、 sodium nitrite 、 copper(l) chloride 作用下， 以 水 、 乙腈 为溶剂， 反应 6.0h， 以700 mg的产率得到4-氯-2-(三氟甲基)苯酚
  参考文献：
  名称：

  的发现ñ - （4-芳基-5-芳氧基-噻唑-2-基） -酰胺作为有效RORγt反向激动剂

  摘要：

  发现了一系列新颖的N-（4-芳基-5-芳氧基-噻唑-2-基）-酰胺作为RORγt反向激动剂。RORγtLBD中共晶体结构揭示的RORγt部分激动剂（2c）的结合模式分析表明，反向激动剂不会直接干扰H12与RORγtLBD之间的相互作用。详细的SAR探索导致鉴定出有效的RORγt反向激动剂，例如3m，pIC 50为8.0。该系列中的选定化合物在Th17细胞分化试验中显示出合理的活性，并且在小鼠肝微粒体中的固有清除率较低。

  DOI：

  10.1016/j.bmc.2015.07.068
• 作为产物：
  描述：

  2-氨基-5-硝基三氟甲苯 在 硫酸 、 水 、 氯化铵 、 锌 、 sodium nitrite 作用下， 以 甲醇 为溶剂， 反应 67.0h， 生成 4-氨基-2-(三氟甲基)苯酚
  参考文献：
  名称：

  氟他胺在多种介质中的光化学：通过外部磁场对产物收率的影响揭示了反应机理的研究

  摘要：

  在不存在和存在0.1 T磁场的情况下，已经在各种介质中研究了抗癌药物氟他胺2-甲基-N- [4-硝基-3-（三氟甲基）苯基]丙酰胺的光化学性质。在光激发下，氟他胺在均相和非均相溶液中通过硝基至亚硝酸盐的重排生成苯酚衍生物。磁场对产物收率的影响表明，自由基对参与了光还原，其中氟他胺的激发三重态是该对的前体。它在不均匀溶液中进行夺氢反应，在该溶液中溶剂分子不仅充当溶剂笼的成分，而且充当氢供体。

  DOI：

  10.1016/j.jphotochem.2011.10.015

文献信息

• [EN] PYRAZOLO [4, 3-D] PYRIMIDINES USEFUL AS KINASE INHIBITORS<br/>[FR] PYRAZOLO[4,3-D]PYRIMIDINES UTILES EN TANT QU'INHIBITEURS DE KINASES
  申请人：ORIGENIS GMBH

  公开号：WO2012143144A1

  公开（公告）日：2012-10-26

  The present invention relates to novel compounds of formula (I) that are capable of inhibiting one or more kinases, especially SYK (Spleen Tyrosine Kinase), LRRK2 (Leucine-rich repeat kinase 2) and/or MYLK (Myosin light chain kinase) or mutants thereof. The compounds find applications in the treatment of a variety of diseases. These diseases include autoimmune diseases, inflammatory diseases, bone diseases, metabolic diseases, neurological and neurodegenerative diseases, cancer, cardiovascular diseases, allergies, asthma, alzheimer's disease, parkinson's disease, skin disorders, eye diseases, infectious diseases and hormone-related diseases.

  本发明涉及一种能够抑制一个或多个激酶，特别是SYK（脾酪氨酸激酶）、LRRK2（富含亮氨酸重复的激酶2）和/或MYLK（肌球蛋白轻链激酶）或其突变体的化合物的新颖化合物（I）的公式。这些化合物在治疗各种疾病中发挥作用。这些疾病包括自身免疫疾病、炎症性疾病、骨疾病、代谢性疾病、神经和神经退行性疾病、癌症、心血管疾病、过敏、哮喘、阿尔茨海默病、帕金森病、皮肤疾病、眼部疾病、传染病和与激素相关的疾病。
• [EN] HETEROCYCLIC COMPOUNDS AS KINASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE KINASES
  申请人：ORIGENIS GMBH

  公开号：WO2012143143A1

  公开（公告）日：2012-10-26

  The present invention relates to novel compounds of formula (I) that are capable of inhibiting one or more kinases, especially SYK (Spleen Tyrosine Kinase), LRRK2 (Leucine-rich repeat kinase 2) and/or MYLK (Myosin light chain kinase) or mutants thereof. The compounds find applications in the treatment of a variety of diseases. These diseases include autoimmune diseases, inflammatory diseases, bone diseases, metabolic diseases, neurological and neurodegenerative diseases, cancer, cardiovascular diseases, allergies, asthma, alzheimer's disease, parkinson's disease, skin disorders, eye diseases, infectious diseases and hormone-related diseases.

  本发明涉及一种能够抑制一个或多个激酶，特别是SYK（脾酪氨酸激酶）、LRRK2（富含亮氨酸重复激酶2）和/或MYLK（肌球蛋白轻链激酶）或其突变体的化合物的新颖化合物（I）的公式。这些化合物在治疗各种疾病中发挥作用。这些疾病包括自身免疫疾病、炎症性疾病、骨疾病、代谢性疾病、神经和神经退行性疾病、癌症、心血管疾病、过敏、哮喘、阿尔茨海默病、帕金森病、皮肤疾病、眼部疾病、传染病和与激素相关的疾病。
• 2,4-Pyrimidinediamine Compounds and Their Uses
  申请人：Singh Rajinder

  公开号：US20150266828A1

  公开（公告）日：2015-09-24

  The present invention provides 2,4-pyrimidinediamine compounds that inhibit the IgE and/or IgG receptor signaling cascades that lead to the release of chemical mediators, intermediates and methods of synthesizing the compounds and methods of using the compounds in a variety of contexts, including in the treatment and prevention of diseases characterized by, caused by or associated with the release of chemical mediators via degranulation and other processes effected by activation of the IgE and/or IgG receptor signaling cascades.

  本发明提供了抑制IgE和/或IgG受体信号级联反应的2,4-嘧啶二胺化合物，该级联反应导致化学介质的释放，以及合成这些化合物的中介体和方法，以及在多种情况下使用这些化合物的方法，包括在治疗和预防由脱粒和其他由IgE和/或IgG受体信号级联反应激活引起的化学介质释放所表征、引起或相关的疾病。
• [EN] COMPOUNDS USEFUL AS RETINOID-RELATED ORPHAN RECEPTOR GAMMA MODULATORS<br/>[FR] COMPOSÉS UTILES EN TANT QUE MODULATEURS DU RÉCEPTEUR APPARENTÉ AU RÉCEPTEUR DES RÉTINOÏDES GAMMA
  申请人：GLAXO GROUP LTD

  公开号：WO2012100734A1

  公开（公告）日：2012-08-02

  Disclosed are retinoid-related orphan receptor gamma (RORγ) modulators of Formula (I) and their use in the treatment of diseases mediated by RORγ, wherein the radicals have the meanings as defined in the invention.

  揭示了与视黄醇相关孤儿受体γ（RORγ）调节剂的化学式（I）及其在治疗由RORγ介导的疾病中的应用，其中基团具有发明中定义的含义。
• Retinoid Derivative and Pharmaceutical Composition and Use Thereof
  申请人：Chen Feihu

  公开号：US20110077298A1

  公开（公告）日：2011-03-31

  The invention relates to a retinoid derivative and pharmaceutical composition and use thereof. The compound of the invention is capable of preventing or treating hematological tumours, such as acute leukemia, chronic leukemia, multiple myeloma and lymphoma, solid tumours, such as liver cancer, rectal cancer, mammary cancer and esophagus cancer, and skin disorders, such as psoriasis and acne.

  这项发明涉及一种视黄醇衍生物及其药物组合物和用途。该发明的化合物能够预防或治疗血液肿瘤，如急性白血病、慢性白血病、多发性骨髓瘤和淋巴瘤，实体肿瘤，如肝癌、直肠癌、乳腺癌和食道癌，以及皮肤疾病，如银屑病和痤疮。