2-(4-三氟甲基苯基)吡咯烷 | 298690-84-3

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 中文名称: 2-(4-三氟甲基苯基)吡咯烷
• 中文别名: 2-(4-三氟甲基苯)-吡咯烷
• 英文名称: 2-(4-(trifluoromethyl)phenyl)pyrrolidine
• 英文别名: 2-[4-(Trifluoromethyl)phenyl]pyrrolidine
• CAS: 298690-84-3
• 化学式: C₁₁H₁₂F₃N
• 分子量: 215.218
• InChiKey: GSOGADJIIMVREB-UHFFFAOYSA-N

物化性质

• 沸点：
  254.1±40.0 °C(Predicted)
• 密度：
  1.179±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(4-Trifluoromethylphenyl)pyrrolidine
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-(4-Trifluoromethylphenyl)pyrrolidine
CAS number: 298690-84-3

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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: C11H12F3N
Molecular weight: 215.2

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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-(4-三氟甲基苯基)吡咯烷 、 4-溴异氰酸苯酯 在 2,4,6-triphenylpyrylium tetrafluoroborate 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 7.17h， 生成 1-(4-bromophenyl)-3-(4-oxo-4-(4-(trifluoromethyl)phenyl)butyl)urea
  参考文献：
  名称：

  氢键通过光氧化还原催化胺的需氧氧化†

  摘要：

  据报道，在有机光催化剂的催化下，H键相互作用可指导胺的α-C–H氧化为酰胺和氨基酮。带有脲基团的吡咯烷，二芳基胺和苄基胺的好氧氧化具有高收率和广泛的底物范围，证明了该方法的高效率。

  DOI：

  10.1039/c8cc06603e
• 作为产物：
  描述：

  5-(4-三氟甲基苯基)-3,4-二氢-2H-吡咯 在 sodium tetrahydroborate 、 溶剂黄146 作用下， 以 甲醇 为溶剂， 生成 2-(4-三氟甲基苯基)吡咯烷
  参考文献：
  名称：

  Hammett Correlation of Nornicotine Analogues in the Aqueous Aldol Reaction:  Implications for Green Organocatalysis

  摘要：

  A series of meta- and para-substituted 2-arylpyrrolidines were synthesized and examined for their ability to catalyze an aqueous aldol reaction under buffered conditions. Kinetic analysis of arylpyrrolidine-catalyzed reactions displayed a linear Hammett correlation with rho = 1.14 (R-2 = 0.996), indicating that the reaction is accelerated by electron-withdrawing aryl rings. These results show promise for the development of a synthetically viable aqueous organo-catalyst.

  DOI：

  10.1021/jo050161r

文献信息

• [EN] SUBSTITUTED ANILINE DERIVATIVES<br/>[FR] DERIVES D'ANILINE SUBSTITUES
  申请人：LUNDBECK & CO AS H

  公开号：WO2006029623A1

  公开（公告）日：2006-03-23

  The present invention relates to aniline derivatives of the general formula (I) or salts thereof and their use, related to their KCNQ potassium ion channel opening activity.

  本发明涉及一般式(I)的苯胺衍生物或其盐及其用途，与其KCNQ钾离子通道开放活性有关。
• [EN] NOVEL HETEROAROMATIC MODULATORS OF THE RETINOID-RELATED ORPHAN RECEPTOR GAMMA<br/>[FR] NOUVEAUX MODULATEURS HÉTÉROAROMATIQUES DU RÉCEPTEUR GAMMA ORPHELIN ASSOCIÉ AU RÉTINOÏDE
  申请人：LEO PHARMA AS

  公开号：WO2020035557A1

  公开（公告）日：2020-02-20

  The present invention relates to a compound according to general formula (I). The invention further relates to said compounds for use in therapy, to pharmaceutical compositions comprising said compounds and to intermediates for preparation of said compounds.

  本发明涉及符合一般式(I)的化合物。该发明还涉及所述化合物在治疗中的应用，包括含有所述化合物的药物组合物以及用于制备所述化合物的中间体。
• Direct α-C–H bond functionalization of unprotected cyclic amines
  作者：Weijie Chen、Longle Ma、Anirudra Paul、Daniel Seidel

  DOI：10.1038/nchem.2871

  日期：2018.2

  Direct α-C–H bond functionalization of unprotected cyclic amines Direct α-C–H bond functionalization of unprotected cyclic amines, Published online: 06 November 2017; doi:10.1038/nchem.2871NatureArticleSnippet(type=short-summary, markup= Cyclic amines bearing α-substituents are valuable building blocks for drug discovery and natural product synthesis. Introduction of α-substituents via site-selective

  未保护的环胺的直接α-C–H键官能化 未保护的环胺的直接α-C–H键官能化，在线发布：2017年11月6日；doi：10.1038 / nchem.2871NatureArticleSnippet（type = short-summary，markup = 带有α-取代基的环胺是药物发现和天然产物合成的重要组成部分。通过位点选择性取代C–H键引入α取代基极具吸引力，但通常仅限于受保护的胺底物。现在，基于操作上简单的氢化物转移的方法可以在未保护的胺上引入α取代基。，isJats = true）
• TRK INHIBITION
  申请人：NantBio, Inc.

  公开号：US20180346451A1

  公开（公告）日：2018-12-06

  The present invention relates to the use of substituted pyrimidine derivatives to modulate tropomyosin-related kinase (Trk) family protein kinase, and the use of the substituted pyrimidine derivatives for the treatment of pain, inflammation, cancer, restenosis, atherosclerosis, psoriasis, thrombosis, a disease, disorder, injury, or malfunction relating to dysmyelination or demyelination or a disease or disorder associated with abnormal activities of nerve growth factor (NGF) receptor TrkA.

  本发明涉及使用取代嘧啶衍生物来调节肌球蛋白相关激酶（Trk）家族蛋白激酶，并且使用这些取代嘧啶衍生物来治疗疼痛、炎症、癌症、再狭窄、动脉粥样硬化、牛皮癣、血栓形成、与失髓鞘或脱髓鞘相关的疾病、紊乱、损伤或功能障碍，或与神经生长因子（NGF）受体TrkA异常活动相关的疾病或紊乱。
• [EN] OPTIONALLY FUSED HETEROCYCLYL-SUBSTITUTED DERIVATIVES OF PYRIMIDINE USEFUL FOR THE TREATMENT OF INFLAMMATORY, METABOLIC, ONCOLOGIC AND AUTOIMMUNE DISEASES<br/>[FR] DÉRIVÉS DE PYRIMIDINE SUBSTITUÉS PAR UN HÉTÉROCYCLYLE ÉVENTUELLEMENT CONDENSÉS UTILES POUR LE TRAITEMENT DES MALADIES INFLAMMATOIRES, MÉTABOLIQUES, ONCOLOGIQUES ET AUTO-IMMUNES
  申请人：NUEVOLUTION AS

  公开号：WO2016020288A1

  公开（公告）日：2016-02-11

  Disclosed are compounds active towards nuclear receptors, pharmaceutical compositions containing the compounds and use of the compounds in therapy.

  揭示了对核受体具有活性的化合物，包含这些化合物的药物组合物以及这些化合物在治疗中的用途。