2-(二氟甲氧基)溴苄 | 85684-64-6

• 物质功能分类: 有机原料
• 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-(二氟甲氧基)溴苄
• 中文别名: 2-(二氟甲氧基)苯甲基溴；2-二氟甲氧基苄溴
• 英文名称: 1-(bromomethyl)-2-(difluoromethoxy)-benzene
• 英文别名: 1-(bromomethyl)-2-(difluoromethoxy)benzene；2-(difluoromethoxy)benzyl bromide；2-difluoromethoxylbenzyl bromide；1-bromomethyl-2-difluoromethoxybenzene；2-difluoromethoxybenzyl bromide
• CAS: 85684-64-6
• 化学式: C₈H₇BrF₂O
• mdl: MFCD00190103
• 分子量: 237.044
• InChiKey: JSYYKHKAGPBIHF-UHFFFAOYSA-N

物化性质

• 沸点：
  222°C
• 密度：
  1,555 g/cm3
• 闪点：
  108°C

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  8
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34,R36
• 海关编码：
  2909309090
• 包装等级：
  III
• 危险品运输编号：
  UN1760
• 危险类别：
  8
• 危险性防范说明：
  P271,P280,P264,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P363,P403+P233,P501
• 危险性描述：
  H314
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Difluoromethoxy)benzyl bromide
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H314: Causes severe skin burns and eye damage
H318: Causes serious eye damage
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
P309: IF exposed or you feel unwell:
P310: Immediately call a POISON CENTER or doctor/physician

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Section 3. Composition/information on ingredients.
Ingredient name: 2-(Difluoromethoxy)benzyl bromide
CAS number: 85684-64-6

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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.
Storage: Store in closed vessels, refrigerated.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H7BrF2O
Molecular weight: 237

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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, 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: UN3265 Class: 8 Packing group: II
Proper shipping name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S. (2-(Difluoromethoxy)benzyl bromide)

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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-(二氟甲氧基)溴苄 在 水 、 三乙胺 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 69.0h， 生成 2-(azetidine-1-carbonyl)-N-(2-(difluoromethoxy)benzyl)-N-(2-(methylamino)-2-oxoethyl)-1H-imidazole-5-carboxamide
  参考文献：
  名称：

  2,4-1H-咪唑甲酰胺作为有效和选择性 TAK1 抑制剂的发现

  摘要：

  在这里，我们报告了 2,4-1 H-咪唑甲酰胺作为转化生长因子 β 活化激酶 1 (TAK1) 的新型、生化有效和激酶组选择性抑制剂的发现。对目标进行 DNA 编码的化学文库 (DECL) 筛选。命中分析后，确定了一组化合物，其基于中心 pyrrole-2,4-1 H-二甲酰胺支架，显示出显着的激酶组选择性。与相应咪唑的支架跳跃导致生化效力增加。接下来，X 射线晶体学显示与其他 TAK1 抑制剂相比具有明显的结合模式。发现苄酰胺相对于核心铰链结合咪唑呈垂直方向。此外，在激酶铰链区观察到不寻常的酰胺翻转。使用基于结构的药物设计 (SBDD)，吡咯烷酰胺和甘氨酸的关键取代导致生化效力显着提高。

  DOI：

  10.1021/acsmedchemlett.0c00547
• 作为产物：
  描述：

  (二氟甲氧基)苯甲醛 在 甲醇 、 sodium tetrahydroborate 、 三溴化磷 作用下， 以 乙醚 为溶剂， 反应 3.17h， 生成 2-(二氟甲氧基)溴苄
  参考文献：
  名称：

  2-卤代-N-Ms-芳基胺与苄基卤化物/磺酸盐的钯催化级联反应合成菲啶

  摘要：

  已经描述了容易获得的 2-卤代-N-Ms-芳基胺（Ms = 甲磺酰基）和苄基卤化物/磺酸盐之间的有效钯催化亲核取代/C-H 活化/芳构化级联反应。以一锅法以中等至高产率 (37–86%) 合成了多种菲啶。值得注意的是，该方法为菲啶的合成提供了一种直接、简便的方法。通过成功进行克级制备进一步证实了实用性。

  DOI：

  10.1002/ejoc.201601608

文献信息

• PROTEIN KINASE INHIBITORS
  申请人：Sheppard S. George

  公开号：US20070203143A1

  公开（公告）日：2007-08-30

  Compounds that inhibit protein kinases, compositions containing the compounds and methods of treating diseases using the compounds are disclosed.

  抑制蛋白激酶的化合物、含有这些化合物的组合物以及利用这些化合物治疗疾病的方法被披露。
• [EN] FUSED HETEROCYCLIC COMPOUNDS AS S1P MODULATORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES CONDENSÉS À TITRE DE MODULATEURS DE S1P
  申请人：ABBVIE INC

  公开号：WO2017036978A1

  公开（公告）日：2017-03-09

  The invention relates to heterocyclic compounds as S1P modulators, pharmaceutical compositions comprising such compounds, and uses thereof in the treatment, alleviation or prevention of diseases or disorders mediated by an S1P receptor.

  这项发明涉及杂环化合物作为S1P调节剂，包括这种化合物的药物组合物，以及在治疗、缓解或预防由S1P受体介导的疾病或紊乱中的用途。
• PYRROLIDINE GPR40 MODULATORS
  申请人：Ellsworth Bruce A.

  公开号：US20110082165A1

  公开（公告）日：2011-04-07

  The present invention provides compounds of Formula (I): or a stereoisomer, or a pharmaceutically acceptable salt thereof, wherein all of the variables are as defined herein. These compounds are GPR40 G protein-coupled receptor modulators which may be used as medicaments.

  本发明提供了式(I)的化合物： 或其立体异构体，或药用可接受的盐，其中所有变量均如本文所述定义。这些化合物是GPR40 G蛋白偶联受体的调节剂，可用作药物。
• A Substructure Combination Strategy To Create Potent and Selective Transthyretin Kinetic Stabilizers That Prevent Amyloidogenesis and Cytotoxicity
  作者：Sungwook Choi、Natàlia Reixach、Stephen Connelly、Steven M. Johnson、Ian A. Wilson、Jeffery W. Kelly

  DOI：10.1021/ja908562q

  日期：2010.2.3

  kinetic stabilizer, using fibril inhibition potency and plasma TTR binding selectivity data. Herein, we have successfully employed a substructure combination strategy to use these data to develop potent and selective TTR kinetic stabilizers that rescue cells from the cytotoxic effects of TTR amyloidogenesis. Of the 92 stilbene and dihydrostilbene analogues synthesized, nearly all potently inhibit TTR

  甲状腺素运载蛋白聚集相关的蛋白毒性似乎会导致几种人类淀粉样蛋白疾病。限速四聚体解离和转甲状腺素蛋白 (TTR) 的单体错误折叠在其聚集成跨β-折叠淀粉样原纤维之前发生。小分子结合并优先稳定 TTR 的四聚体状态而不是解离过渡状态提高了解离的动力学障碍，对 TTR 施加动力学稳定并防止聚集。根据最近的安慰剂对照临床试验结果，这是阻止与多发性神经病相关的神经变性的有效策略。在最近的三篇论文中，我们使用原纤维抑制效力和血浆 TTR 结合选择性数据系统地对组成典型 TTR 动力学稳定剂的三个亚结构的可能性进行了排序。在此处，我们已成功采用亚结构组合策略，利用这些数据开发有效且选择性的 TTR 动力学稳定剂，从而将细胞从 TTR 淀粉样蛋白生成的细胞毒性作用中拯救出来。在合成的 92 种芪和二氢芪类似物中，几乎所有的都能有效抑制 TTR 原纤维的形成。其中 17 种与血浆 TTR 的结合化学计量大于
• [EN] INDAZOLONES AS MODULATORS OF TNF SIGNALING<br/>[FR] INDAZOLONES UTILISÉES EN TANT QUE MODULATEURS DE LA SIGNALISATION DU TNF
  申请人：ABBVIE INC

  公开号：WO2016168633A1

  公开（公告）日：2016-10-20

  The disclosure provides indazolone compounds, pharmaceutically acceptable salts, pro-drugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variables are defined herein. The compounds of the disclosure may be useful for treating immunological and oncological conditions.

  该披露提供了吲唑酮化合物、药用可接受的盐、前药、生物活性代谢物、立体异构体和同分异构体，其中变量在此处定义。该披露的化合物可能对治疗免疫和肿瘤疾病有用。