2-羟基-5-三氟甲基苯腈 | 142167-36-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 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: 2-羟基-5-三氟甲基苯腈
• 中文别名: 2-羟基-5-三氟甲基苯甲腈
• 英文名称: 2-hydroxy-5-(trifluoromethyl)benzonitrile
• 英文别名: 2-Hydroxy-5-trifluoromethylbenzonitrile
• CAS: 142167-36-0
• 化学式: C₈H₄F₃NO
• mdl: MFCD11213679
• 分子量: 187.121
• InChiKey: FGLWZZOKMAMVSE-UHFFFAOYSA-N

物化性质

• 沸点：
  259.1±40.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  44
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Hydroxy-5-trifluoromethylbenzonitrile
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: 2-Hydroxy-5-trifluoromethylbenzonitrile
CAS number: 142167-36-0

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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: C8H4F3NO
Molecular weight: 187.1

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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

反应信息

• 作为反应物：
  描述：

  2-羟基-5-三氟甲基苯腈 在 caesium carbonate 、 potassium hydroxide 作用下， 以 乙醇 、 N,N-二甲基乙酰胺 为溶剂， 生成 2-(2-chlorophenyl)-8-(trifluoromethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
  参考文献：
  名称：

  The design, synthesis, and biological evaluation of PIM kinase inhibitors

  摘要：

  A series of substituted benzofuropyrimidinones with pan-PIM activities and excellent selectivity against a panel of diverse kinases is described. Initial exploration identified aryl benzofuropyrimidinones that were potent, but had cell permeability limitation. Using X-ray crystal structures of the bound PIM-1 complexes with 3, 5m, and 6d, we were able to guide the SAR and identify the alkyl benzofuropyrimidinone (6l) with good PIM potencies, permeability, and oral exposure. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.025
• 作为产物：
  描述：

  对三氟甲基苯酚 在 溴 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 40.0h， 生成 2-羟基-5-三氟甲基苯腈
  参考文献：
  名称：

  新型1,3-苯并恶嗪衍生物作为K +通道开放剂的合成及其生物活性。

  摘要：

  设计了一系列在C4处带有2-吡啶1-氧化物基团的1,3-苯并恶嗪衍生物新系列，以探索新型的K +通道开放剂。通过使用亚氨基三氟甲磺酸的钯（0）催化的碳-碳键形成反应与有机锌试剂进行合成，并通过新的一锅一锅的苯甲酰基吡啶的1,3-苯并恶嗪骨架形成反应进行合成。测试了这些化合物在四乙基氯化铵（TEA）中的血管舒张活性，以及​​BaCl2诱导的和高KCl诱导的大鼠主动脉收缩，以确定潜在的K +通道开放剂，以及在自发性高血压大鼠中的口服降压作用。1,3-苯并恶嗪核的C6处具有适当形状的吸电子基团和C7处具有甲基或卤代基团是开发最佳血管舒张剂和降血压活性所必需的。特别是，

  DOI：

  10.1248/cpb.44.734

文献信息

• [EN] PYRROLIDINE-2-CARBONITRILE DERIVATIVES AND THEIR USE AS INHIBITORS OF DIPEPTIDYL PEPTIDASE-IV (DPP-IV)<br/>[FR] DERIVES DE PYRROLIDINE-2-CARBONITRILE ET LEUR UTILISATION COMME INHIBITEURS DE LA DIPEPTIDYLE PEPTIDASE-IV (DPP-IV)
  申请人：ABBOTT LAB

  公开号：WO2005023762A1

  公开（公告）日：2005-03-17

  The present invention relates to compounds of formula (I), (I), which inhibit dipeptidyl peptidase IV (DPP-IV) and are useful for the prevention or treatment of diabetes, especially type II diabetes, as well as hyperglycemia, syndrome X, hyperinsulinemia, b-cell failure, obesity, satiety disorders, atherosclerosis, and various immunomodulatory diseases.

  本发明涉及式(I)、(I)的化合物，其抑制二肽基肽酶IV（DPP-IV），并且对于预防或治疗糖尿病，特别是II型糖尿病，以及高血糖、X综合征、高胰岛素血症、β细胞功能衰竭、肥胖、饱腹障碍、动脉粥样硬化和各种免疫调节性疾病有用。
• [EN] 2,7-DIAZASPIRO[4.4]NONANES<br/>[FR] 2,7-DIAZASPIRO [4,4] NONANES
  申请人：BAYER AG

  公开号：WO2018024602A1

  公开（公告）日：2018-02-08

  The present invention covers 2,7-diazaspiro[4.4]nonane compounds of general formula (I): in which n, X, R2, R3, R4, R5, R6a and R6b 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 diabetes, as a sole agent or in combination with other active ingredients.

  本发明涵盖了一般式(I)的2,7-二氮杂螺[4.4]壬烷化合物：其中n、X、R2、R3、R4、R5、R6a和R6b如本文所定义，制备所述化合物的方法，用于制备所述化合物的中间化合物，包括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，特别是癌症或糖尿病，作为唯一药剂或与其他活性成分组合使用。
• Pharmaceutical compositions as inhibitors of dipeptidyl peptidase-IV (DPP-IV)
  申请人：Pei Zhonghua

  公开号：US20050131019A1

  公开（公告）日：2005-06-16

  The present invention relates to compounds of formula (I), which inhibit dipeptidyl peptidase IV (DPP-IV) and are useful for the prevention or treatment of diabetes, especially type II diabetes, as well as hyperglycemia, syndrome X, hyperinsulinemia, β-cell failure, obesity, satiety disorders, atherosclerosis, and various immunomodulatory diseases.

  本发明涉及式(I)的化合物，它们抑制二肽基肽酶IV（DPP-IV），并且可用于预防或治疗糖尿病，特别是II型糖尿病，以及高血糖、X综合征、高胰岛素血症、β细胞功能衰竭、肥胖、饱腹障碍、动脉粥样硬化和各种免疫调节性疾病。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2016011930A1

  公开（公告）日：2016-01-28

  The present invention relates to novel compounds that inhibit Lp-PLA2 activity, processes for their preparation, to compositions containing them and to their use in the treatment of diseases associated with the activity of Lp-PLA2, for example Alzheimer's disease.

  本发明涉及抑制Lp-PLA2活性的新化合物，其制备方法，含有这些化合物的组合物以及它们在治疗与Lp-PLA2活性相关的疾病中的应用，例如阿尔茨海默病。
• 1,3-benzoxazine derivatives, their production and use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US05270308A1

  公开（公告）日：1993-12-14

  A new compound of the formula: ##STR1## wherein ##STR2## is an optionally substituted benzene ring; R.sup.1 is a carbocyclic or heterocyclic group which is linked to the 4-position of the 1,3-benzoxazine ring through a carbon-carbon bond, a hydrocarbon residue, etc.; and R.sup.2 and R.sup.3 are independently a hydrogen atom or an optionally substituted C.sub.1-6 alkyl group, etc., or a salt thereof is useful for treating and preventing heart, circulatory, respiratory and cerebral diseases.

  一种新的化合物，化学式为: ##STR1## 其中 ##STR2## 是一个可选择取代的苯环; R.sup.1 是一个与1,3-苯并噁嗪环的4位通过碳-碳键、一个烃基残基等连接的碳环或杂环基团；R.sup.2 和 R.sup.3 分别是氢原子或一个可选择取代的C.sub.1-6烷基基团等，或其盐，用于治疗和预防心脏、循环、呼吸和脑部疾病。