N-叔丁氧羰基-2,6-二氟苯胺 | 745833-17-4

• 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: N-叔丁氧羰基-2,6-二氟苯胺
• 中文别名: (2,6-二氟苯基)-氨基甲酸-1,1-二甲基乙酯
• 英文名称: tert-butoxycarbonylamino-2,6-difluorobenzene
• 英文别名: tert-butyl (2,6-difluorphenyl)carbamate；Boc-2,6-difluoroaniline；tert-butyl 2,6-difluorophenylcarbamate；N-Boc-2,6-difluoroaniline；tert-butyl N-(2,6-difluorophenyl)carbamate
• CAS: 745833-17-4
• 化学式: C₁₁H₁₃F₂NO₂
• 分子量: 229.227
• InChiKey: QBRORDIPGULCFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-BOC 2,6-difluoroaniline
Synonyms: tert-Butyl N-(2,6-difluorophenyl)carbamate

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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: N-BOC 2,6-difluoroaniline
CAS number: 745833-17-4

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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: C11H13F2NO2
Molecular weight: 229.2

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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：

  N-叔丁氧羰基-2,6-二氟苯胺 在 Rh-CAAC 、 氢气 作用下， 以 正己烷 为溶剂， 40.0 ℃ 、5.0 MPa 条件下， 以31 %的产率得到tert-butyl ((1s,2R,6S)-2,6-difluorocyclohexyl)carbamate
  参考文献：
  名称：

  一些全合成 1,3,5-三氟环己烷的意外三轴偏好

  摘要：

  理论和溶液 NMR 表明 all - syn 1,3,5-三氟环己烷5采用预期的三赤道构象，但在固态下观察到极性更强的三轴构象。这个和5的取代（Me，OMe，NH（CO）Me，NHBoc）衍生物的有利构象被研究以探索三轴 C-F 偏好。

  DOI：

  10.1039/d2cc05058g
• 作为产物：
  描述：

  tert-butyl chlorocarbamate 在 [Cu(1,3-di-iso-propylimidazolin-2-ylidene)(Cl)] 、 sodium hydroxide 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 12.5h， 生成 N-叔丁氧羰基-2,6-二氟苯胺
  参考文献：
  名称：

  (NHC)Cu 催化的（杂）芳烃与可脱保护氨基甲酸酯的轻度 C-H 酰胺化：范围和机理研究

  摘要：

  芳基伯胺是合成、生物和材料科学中广泛存在的重要单元。在本文中，我们描述了 (NHC)Cu 系统的开发，该系统通过使用 N-氯代氨基甲酸酯或其钠衍生物作为实用的氨基源来介导（杂）芳烃的直接 CH 酰胺化。反应性铜-芳基中间体与酰胺化试剂的轻松化学计量反应使我们分离出关键的芳基氨基甲酸铜物种并形成 CN 键。(t)BuONa 碱的使用使这种转化在温和条件下具有催化作用。目前的 (NHC)Cu 催化的 CH 酰胺化在包括多氟苯、唑类和喹啉 N-氧化物在内的一系列芳烃上高效且选择性地大规模工作。

  DOI：

  10.1021/jacs.6b07486

文献信息

• [EN] PROCESSES FOR THE PREPARATION OF N-HETEROARYL-N-ARYL-AMINES BY REACTING AN N-ARYL CARBAMIC ACID ESTER WITH A HALO-HETEROARYL AND ANALOGOUS PROCESSES<br/>[FR] PROCEDES DE PREPARATION DE N-HETEROARYL-N-ARYL-AMINES PAR MISE EN REACTION D'UN ESTER D'ACIDE N-ARYL-CARBAMIQUE AVEC UN HALO-HETEROARYLE, ET PROCEDESS ANALOGUES
  申请人：VERTEX PHARMA

  公开号：WO2004072038A1

  公开（公告）日：2004-08-26

  The present invention relates to processes for producing a diaryl amine compound of the formula (I); or a salt thereof, said process comprising the step of coupling a compound of formula (II) with an amine of formula (III) in the presence of an alkali metal salt or a transition metal catalyst, wherein: Ar1 and Ar2 are independently Q; wherein each Q is an aryl or heteroaryl ring system optionally fused to a saturated or unsaturated 5-8 membered ring having 0-4 heteroatoms; wherein Q is optionally substituted as defined in claim 1, wherein: X is a leaving group; and Y is -C(O)-O-Z; and Z is selected from C1-C6 aliphatic, benzyl, Fmoc, -SO2R’ and Q, provided that Q is not substituted with X or alkyne; wherein R’ is as defined in claim 1.

  本发明涉及制备式(I)的二芳胺化合物或其盐的过程；所述过程包括在碱金属盐或过渡金属催化剂存在下，将式(II)化合物与式(III)胺偶联的步骤，其中：Ar1和Ar2独立地为Q；其中每个Q是一个芳基或杂芳基环系统，可选地与含有0-4个杂原子的饱和或不饱和的5-8成员环融合；其中Q可按权利要求1中定义进行取代；其中：X是一个离去基团；Y是-C(O)-O-Z；Z从C1-C6脂肪族、苄基、Fmoc、-SO2R’和Q中选择，前提是Q未被X或炔烃取代；其中R’如权利要求1中定义。
• Processes for the facile synthesis of diaryl amines and analogues thereof
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US07115746B2

  公开（公告）日：2006-10-03

  The present invention relates to processes for the facile synthesis of diaryl amines and analogues thereof. The processes of the present invention produce diaryl amines in high yield and purity. The present invention also relates to intermediates useful in the process of the present invention.

  本发明涉及一种简便合成二芳基胺及其类似物的方法。本发明的方法可高产高纯地制备二芳基胺。本发明还涉及用于本发明方法的中间体。
• Processes for producing phenyl-6-(1-(phenyl)ureido)nicotinamides
  申请人：Vertex Pharmaceutical Incorporated

  公开号：US08273896B2

  公开（公告）日：2012-09-25

  The present invention relates to processes for the preparation of compounds useful as inhibitors of p38 kinase. The processes of the present invention are amenable for large scale preparation and produce stable phenyl-6-(1-(phenyl)ureido)nicotinamides in high purity and yields.

  本发明涉及制备可作为p38激酶抑制剂的化合物的过程。本发明的过程适用于大规模制备，并产生高纯度和高收率的稳定苯基-6-(1-(苯基)脲基)烟酰胺。
• PROCESSES FOR THE FACILE SYNTHESIS OF DIARYL AMINES AND ANALOGUES THEREOF
  申请人：Snoonian John R.

  公开号：US20120157684A1

  公开（公告）日：2012-06-21

  The present invention relates to processes for the facile synthesis of diaryl amines and analogues thereof. The processes of the present invention produce diaryl amines in high yield and purity. The present invention also relates to intermediates useful in the process of the present invention.

  本发明涉及用于容易合成二芳基胺及其类似物的方法。本发明的方法可高产高纯度地生产二芳基胺。本发明还涉及在本发明的过程中有用的中间体。
• Solid Forms of 2-(2,4-Difluorophenyl)-6-(1-(2,6-Difluorophenyl)Ureido)Nicotinamide)
  申请人：Hurrey Michael

  公开号：US20110086891A1

  公开（公告）日：2011-04-14

  This invention relates to solid forms of 2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ureido)nicotinamide and pharmaceutical compositions thereof, and methods and uses therewith.

  本发明涉及2-(2,4-二氟苯基)-6-(1-(2,6-二氟苯基)脲基)烟酰胺的固态形式及其制药组合物，以及与其相关的方法和用途。