2-溴苯氧基乙腈 | 90004-90-3

• 物质功能分类: 化学试剂 - 有机试剂 - 氰化物/腈
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-溴苯氧基乙腈
• 中文别名: 2-溴苯氧基乙酰腈
• 英文名称: 2-(2-bromophenoxy)acetonitrile
• 英文别名: 2-(o-bromophenoxy)acetonitrile；(2-Brom-phenoxy)-acetonitril
• CAS: 90004-90-3
• 化学式: C₈H₆BrNO
• mdl: MFCD00798567
• 分子量: 212.046
• InChiKey: VNMBGABMQPZLCO-UHFFFAOYSA-N

物化性质

• 熔点：
  47-51°C
• 沸点：
  296.0±15.0 °C(Predicted)
• 密度：
  1.519±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  按规定使用和贮存的话，这些物质不会分解，并且能够避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  6.1
• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  UN3439

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(2-Bromophenoxy)acetonitrile
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H331: Toxic if inhaled
H302: Harmful if swallowed
H312: Harmful in contact with skin
Causes skin irritation
H315:
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 2-(2-Bromophenoxy)acetonitrile
CAS number: 90004-90-3

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H6BrNO
Molecular weight: 212.0

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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 bromide.

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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
UN Number: UN3439 Class: 6.1 Packing group: III
Proper shipping name: NITRILES, TOXIC, SOLID, N.O.S. (2-(2-Bromophenoxy)acetonitrile)

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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-溴苯氧基乙腈 在 氮气 、 水 、 二氯甲烷 、 2-(2-bromophenoxy)ethylamine 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以This resulted in 5.67 g (crude) of 2-(2-bromophenoxy)ethanamine as pale brown oil的产率得到2-(2-bromophenoxy)ethylamine
  参考文献：
  名称：

  Heterocyclic compounds for the inhibition of PASK

  摘要：

  本文披露了新的杂环化合物和组合物，并将其应用作药物治疗疾病。还提供了抑制人类或动物主体中PAS激酶（PASK）活性的方法，用于治疗糖尿病等疾病。

  公开号：

  US09193693B2
• 作为产物：
  描述：

  2-溴苯酚 、 溴乙腈 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 以85 %的产率得到2-溴苯氧基乙腈
  参考文献：
  名称：

  通过 Pd/降冰片烯催化，天然氨基定向伯胺间位选择性 C–H 芳基化

  摘要：

  游离伯胺中远程 C-H 键的选择性官能化为药物的后期多样化带来了重大前景。然而，迄今为止，缺乏额外导向基团的胺底物间位的直接官能化仍未得到充分探索。在这封信中，我们展示了使用芳基碘化物对游离伯胺衍生物进行成功的间位-C-H芳基化，从而获得了具有合成价值的产率。这种元选择性 C-H 功能化是通过涉及天然氨基定向 Pd 催化的七元环金属化的序列实现的，然后利用降冰片烯型瞬时介体。

  DOI：

  10.1021/acs.orglett.4c00721
• 作为试剂：
  描述：

  2-溴苯酚 、 溴乙腈 、 potassium carbonate 、 N,N-二甲基甲酰胺 在 水 、 2-溴苯氧基乙腈 作用下， 以 乙酸乙酯 为溶剂， 反应 16.0h， 以This resulted in 6 g (96%) of 2-(2-bromophenoxy)acetonitrile as a brown solid的产率得到2-溴苯氧基乙腈
  参考文献：
  名称：

  HETEROCYCLIC COMPOUNDS FOR THE INHIBITION OF PASK

  摘要：

  本文披露了新的杂环化合物和组合物以及它们作为治疗疾病的药物的应用。还提供了抑制人类或动物主体中PAS激酶（PASK）活性的方法，用于治疗糖尿病等疾病。

  公开号：

  US20160229815A1

文献信息

• [EN] PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS<br/>[FR] PYRROLOTRIAZINES EN TANT QU'INHIBITEURS D'ALK ET DE JAK2
  申请人：CEPHALON INC

  公开号：WO2010071885A1

  公开（公告）日：2010-06-24

  The present invention provides a compound of formula (I) or a salt form thereof, wherein Q1, Q2, Q3, and Q4 are as defined herein. The compound of formula (I) has ALK and/or JAK2 inhibitory activity, and may be used to treat proliferative disorders.

  本发明提供了一种式（I）的化合物或其盐形式，其中Q1、Q2、Q3和Q4如本文所定义。式（I）的化合物具有ALK和/或JAK2抑制活性，并可用于治疗增殖性疾病。
• Copper-catalyzed transformation of alkyl nitriles to <i>N</i>-arylacetamide using diaryliodonium salts
  作者：Romain Sallio、Pierre-Adrien Payard、Paweł Pakulski、Iryna Diachenko、Indira Fabre、Sabine Berteina-Raboin、Cyril Colas、Ilaria Ciofini、Laurence Grimaud、Isabelle Gillaizeau

  DOI：10.1039/d1ra02305e

  日期：——

  This work reports a simple and efficient method for the copper-catalyzed redox-neutral transformation of alkyl nitriles using eco-friendly diaryliodonium salts and leading to N-arylacetamides. The method features high efficiency, broad substrate scope and good functional group tolerance.

  这项工作报告了一种简单有效的方法，用于使用环保的二芳基碘鎓盐对烷基腈进行铜催化的氧化还原中性转化并生成N-芳基乙酰胺。该方法效率高、底物范围广、官能团耐受性好。
• FLAP MODULATORS
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20150259357A1

  公开（公告）日：2015-09-17

  The present invention relates to compounds of Formula (I), or a form thereof, wherein ring A, R 1 , R 2 , R 3 , R 3 ′, L, W, and V are as defined herein, useful as FLAP modulators. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention

  本发明涉及式（I）的化合物，或其形式，其中环A，R1，R2，R3，R3'，L，W和V如本文所定义，可用作FLAP调节剂。该发明还涉及包含式（I）化合物的药物组合物。制备和使用式（I）化合物的方法也属于本发明的范围。
• [EN] 3-((HETERO-)ARYL)-8-AMINO-2-OXO-1,3-DIAZA-SPIRO-[4.5]-DECANE DERIVATIVES<br/>[FR] DÉRIVÉS DE 3-((HÉTÉRO-)ARYL)-8-AMINO-2-OXO-1,3-DIAZA-SPIRO-[4.5]-DÉCANE
  申请人：GRUENENTHAL GMBH

  公开号：WO2017121647A1

  公开（公告）日：2017-07-20

  The invention relates to 3-((hetero-)aryl)-8-amino-2-oxo-1,3-diaza-spiro-[4.5]-decane derivatives, their preparation and their use in medicine, particularly in the treatment of pain.

  本发明涉及3-（杂）芳基-8-氨基-2-氧代-1,3-二氮杂螺[4.5]癸烷衍生物，它们的制备方法以及它们在医药中的应用，特别是在治疗疼痛方面的应用。
• Palladium-Catalyzed Chemoselective Intramolecular Cyclization of 2-Bromoaryl Alkenenitriles
  作者：Jui-Hui Deng、Huo-Mu Tai、Chau-Chen Yang

  DOI：10.1002/jccs.200000043

  日期：2000.4

  The chemoselectivity in the palladium-catalyzed intramolecular cyclization of 2-(o-bromoaryl)-alkenenitriles depends on the nature of α-substitutents. 2-(o-Bromoanilino)alkenenitriles attacked the cyano group, followed by the cyano group transposition and hydrolysis, to give o-(methylamino)benzonitrile. 2-(o-Bromobenzyl)alkenenitriles, 2-(o-bromophenylthio)alkenenitriles and 2-(o-bromophenoxy)-alkenenitriles

  钯催化的 2-(邻溴芳基)-烯腈分子内环化的化学选择性取决于 α-取代基的性质。2-(邻溴苯胺基)烯腈攻击氰基，随后氰基转位和水解，得到邻-(甲氨基)苄腈。2-(邻溴苄基)烯腈、2-(邻溴苯硫基)烯腈和 2-(邻溴苯氧基)-烯腈攻击烯属双键并导致 L-乙烯基-2-吲哚腈、1,2,3,4 -四氢萘-2-甲腈、3,4-二氢-2H-苯并[b]硫胺-2-甲腈和3,4-二氢-2H-苯并[b]恶英-2-甲腈。提出了钯催化芳基化的一般机制。