2,2-二氟乙基三氟甲磺酸酯 | 74427-22-8

• 物质功能分类: 化学试剂 - 有机试剂 - 甲苯磺酸酯
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 中文名称: 2,2-二氟乙基三氟甲磺酸酯
• 中文别名: 2,2-二氟乙基三氟甲烷磺酸盐；三氟甲磺酸-2,2-二氟乙酯
• 英文名称: 2,2-difluoroethyl triflate
• 英文别名: 2,2-difluoroethyl trifluoromethanesulfonate；2,2-difluoroethyl trifluoromethanesulphonate；trifluoromethanesulfonic acid 2,2-difluoroethyl ester；difluoroethyl trifluoromethanesulfonate
• CAS: 74427-22-8
• 化学式: C₃H₃F₅O₃S
• 分子量: 214.113
• InChiKey: NKULBUOBGILEAR-UHFFFAOYSA-N

物化性质

• 沸点：
  118-120°C
• 密度：
  1.6150

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 危险等级：
  IRRITANT-HARMFUL
• 危险品标志：
  Xi,T
• 安全说明：
  S23,S26,S36
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2905590090
• 包装等级：
  II
• 危险类别：
  8,3
• 危险性防范说明：
  P501,P240,P210,P233,P234,P243,P241,P242,P264,P280,P370+P378,P390,P303+P361+P353,P301+P330+P331,P363,P304+P340+P310,P305+P351+P338+P310,P403+P235,P406,P405
• 危险品运输编号：
  2920
• 危险性描述：
  H314,H226,H290
• 储存条件：
  存放于惰性气体中，避免接触湿气（否则可能会导致分解）。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,2-Difluoroethyl trifluoromethanesulfonate
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: 2,2-Difluoroethyl trifluoromethanesulfonate
CAS number: 74427-22-8

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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: C3H3F5O3S
Molecular weight: 214.1

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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, sulfur oxides.

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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

制备方法与用途

2,2-二氟乙基三氟甲磺酸酯是一种重要的有机合成和医药研发中间体，常用于实验室有机合成及化工、医药产品的合成过程中。

反应信息

• 作为反应物：
  描述：

  2,2-二氟乙基三氟甲磺酸酯 以70%的产率得到N-[1-(2,2-difluoroethyl)-6-methyl-1H-indazol-5-yl]-N-{2-[(4-fluoro-1,3-dihydro-2H-isoindol-2-yl)(methyl)amino]-2-oxoethyl}glycine ethyl ester
  参考文献：
  名称：

  THERAPEUTIC AGENT FOR CEREBRAL INFARCTION

  摘要：

  这项发明提供了一种用于缺血性中风的治疗药物。该治疗药物具有如下式（I）的化学式，其中每个符号如本文所定义，或其药理学上可接受的盐，或其溶剂化物，作为活性成分。

  公开号：

  US20120196824A1
• 作为产物：
  描述：

  2,2-二氟乙醇 、 三氟甲磺酸酐 反应 1.5h， 以61%的产率得到2,2-二氟乙基三氟甲磺酸酯
  参考文献：
  名称：

  A solvent-free facile synthesis of (E)-bis(phosphonium)ethylenes from organo-phosphines and TfOCH2CF2H reagent

  摘要：

  (E)-Sis(sAEA)乙烯基磷基合成了在无溶剂条件下使用TfOCH₂CF₂H作为试剂的产物。该反应允许在良好的到较高的产率下制备双苯乙烯基磷基合成物。 所有已使用或计划在此处的所有内容（无论是文字、Still-image， video, 指向更快访问）均受Copyrigh, 请确保未经授权，不要分发该微网站的任何内容。如有违反, 我将采取法律行动以保护版权人的合法权益。

  DOI：

  10.1016/j.tetlet.2015.09.092
• 作为试剂：
  描述：

  2-碘-1,1,1-三氟乙烷 、 6-(1-methyl-1H-pyrazol-4-yl)-4-(6-(piperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile dihydrochloride 在 三乙胺 、 2,2-二氟乙基三氟甲磺酸酯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 72.0h， 以62%的产率得到6-(1-methyl-1H-pyrazol-4-yl)-4-(6-(4-(2,2,2-trifluoroethyl)piperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRAZOLO[1,5-A]PYRIDINE COMPOUNDS AS RET KINASE INHIBITORS
  [FR] COMPOSÉS SUBSTITUÉS DE PYRAZOLO[1,5-A]PYRIDINES COMME INHIBITEURS DE LA KINASE RET

  摘要：

  本文提供了一般式I的化合物及其立体异构体和药用可接受的盐或溶剂，其中A、B、D、E、X1、X2、X3和X4的含义如规范中所述，这些化合物是RET激酶的抑制剂，可用于治疗和预防可以用RET激酶抑制剂治疗的疾病，包括由RET激酶介导的疾病或紊乱。

  公开号：

  WO2017011776A1

文献信息

• [EN] ANTIBACTERIAL 8-PHENYLAMINO-3-(PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE DERIVATIVES<br/>[FR] DÉRIVÉS ANTIBACTÉRIENS DE 8-PHÉNYLAMINO-3-(PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021219578A1

  公开（公告）日：2021-11-04

  The invention provides novel imidazopyrazine derivatives having the general formula (I), wherein X and R3 to R9 are as described herein or pharmaceutically acceptable salts thereof, wherein X and R3 to R9 are as defined herein. Further provided are pharmaceutical compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds as medicaments, in particular methods of using the compounds as antibiotics for the treatment or prevention of bacterial infections and resulting diseases.

  这项发明提供了具有一般式(I)的新型咪唑吡嗪衍生物，其中X和R3至R9如本文所述或其药学上可接受的盐，其中X和R3至R9如本文所定义。还提供了包括这些化合物的药物组合物、制造这些化合物的方法以及将这些化合物用作药物的方法，特别是将这些化合物用作抗生素治疗或预防细菌感染及由此导致的疾病的方法。
• [EN] MACROCYCLIC FACTOR VIIA INHIBITORS<br/>[FR] INHIBITEURS MACROCYCLIQUES DU FACTEUR VIIA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013184734A1

  公开（公告）日：2013-12-12

  The present invention provides compounds of Formula (I): as defined in the specification and compositions comprising any of such novel compounds. These compounds are Factor VIIa inhibitors which may be used as medicaments.

  本发明提供了如规范中定义的Formula (I)的化合物，以及包含任何此类新化合物的组合物。这些化合物是Factor VIIa抑制剂，可用作药物。
• [EN] INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：VIIV HEALTHCARE UK NO 5 LTD

  公开号：WO2020095176A1

  公开（公告）日：2020-05-14

  Compounds and pharmaceutically acceptable salts thereof, and compositions and methods for treating human immunodeficiency virus (HIV) infection are set forth.

  化合物及其药用可接受的盐，以及用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法被阐明。
• IDO INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160289171A1

  公开（公告）日：2016-10-06

  There are disclosed compounds that modulate or inhibit the enzymatic activity of indoleamine 2,3-dioxygenase (IDO), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders, such as cancer, viral infections and/or inflammatory disorders utilizing the compounds of the invention.

  已披露的化合物可调节或抑制吲哌酮胺2,3-二氧化酶（IDO）的酶活性，含有该化合物的药物组合物以及利用本发明的化合物治疗增殖性疾病，如癌症、病毒感染和/或炎症性疾病的方法。
• [EN] 5-MEMBERED AND BICYCLIC HETEROCYCLIC AMIDES AS INHIBITORS OF ROCK<br/>[FR] AMIDES HÉTÉROCYCLIQUES À 5 CHAÎNONS ET BICYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS DE ROCK
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2019014308A1

  公开（公告）日：2019-01-17

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically-acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective ROCK inhibitors. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating cardiovascular, smooth muscle, oncologic, neuropathologic, autoimmune, fibrotic, and/or inflammatory disorders using the same.

  本发明提供了化合物的结构式（I）：或其立体异构体、互变异构体或药学上可接受的盐，其中所有变量如本文所定义。这些化合物是选择性ROCK抑制剂。本发明还涉及包含这些化合物的药物组合物以及使用它们治疗心血管、平滑肌、肿瘤学、神经病理学、自身免疫、纤维化和/或炎症性疾病的方法。