2-(2-bromophenoxy)acetic acid | 1879-56-7

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(2-bromophenoxy)acetic acid
• 英文别名: 2-bromophenoxyacetic acid；o-bromophenoxyacetic acid；(2-Bromophenoxy)acetic acid
• CAS: 1879-56-7
• 化学式: C₈H₇BrO₃
• mdl: MFCD00234407
• 分子量: 231.046
• InChiKey: AZYODYPUWJPKOI-UHFFFAOYSA-N

物化性质

• 熔点：
  141-145 °C
• 沸点：
  330.8±17.0 °C(Predicted)
• 密度：
  1.641
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）
• 稳定性/保质期：
  避免与不相容的材料接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn,Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2918990090
• 储存条件：
  密封保存，应储存在阴凉干燥的仓库中。

SDS

Name:	o-Bromophenoxyacetic acid 98% Material Safety Data Sheet
Synonym:
CAS:	1879-56-7

Section 1 - Chemical Product MSDS Name:o-Bromophenoxyacetic acid 98% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1879-56-7	o-Bromophenoxyacetic acid	98%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1879-56-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystals
Color: white
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 141 - 143 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: >250 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7BrO3
Molecular Weight: 231.05

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1879-56-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
o-Bromophenoxyacetic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: AVIATION REGULATED SOLID, N.O.S.*
Hazard Class: 9
UN Number: 3335
Packing Group:
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 1879-56-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1879-56-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1879-56-7 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-(2-bromophenoxy)acetic acid 在 吡啶 、 三聚氟氰 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以81%的产率得到2-(2-bromophenoxy)acetic acid fluoride
  参考文献：
  名称：

  非对映选择性两性离子氮杂-克莱森重排中的 1,2-不对称诱导：光学活性生物碱合成的关键步骤

  摘要：

  光学活性 N-烯丙基吡咯烷和 α-苯氧基乙酰氟的两性离子 aza-Claisen 重排以完全简单的非对映选择性（内部不对称诱导）和完全 1,2-不对称诱导进行，以产生与手性 CN-Boc 相邻的新 C-C 键功能。所得的 γ,δ-不饱和酰胺被环化得到相应的吡咯里西酮，这能够确定立体三联体的相对构型。乙烯基降解和最终的内酰胺还原得到 (+)-petasinine（一种吡咯里西啶生物碱）的光学活性类似物。此外，含有立体三联体的酰胺应该是光学活性 elaeocarpin（一种吲哚里西啶生物碱）全合成有用的关键中间体。

  DOI：

  10.1002/ejoc.201300389
• 作为产物：
  描述：

  ethyl 2-(2-bromophenoxy)acetate 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 生成 2-(2-bromophenoxy)acetic acid
  参考文献：
  名称：

  一系列 N-(1-(1,1-二氧化四氢噻吩-3-基)-3-甲基-1H-吡唑-5-基)乙酰胺醚作为新型 GIRK1/2 钾通道激活剂的发现、合成和生物学表征

  摘要：

  本研究描述了一系列N -(1-(1,1-二氧化四氢噻吩-3-基)-3-甲基-1 H-吡唑-5-基)乙酰胺醚作为 G 蛋白内门控的发现和表征-整流钾（GIRK）通道激活剂。从我们之前的先导化合物优化工作中，我们已经确定了一种新的基于醚的支架，并将其与一种新型的基于砜的头基配对，以确定一种有效且选择性的 GIRK1/2 激活剂。此外，我们在第 1 层 DMPK 测定中评估了这些化合物，并确定了作为 GIRK1/2 激活剂显示纳摩尔效力的化合物，与典型的基于尿素的化合物相比，其代谢稳定性得到了改善。

  DOI：

  10.1039/d1md00129a

文献信息

• RENIN INHIBITORS
  申请人：Jones Benjamin

  公开号：US20100210635A1

  公开（公告）日：2010-08-19

  Compounds, pharmaceutical compositions, kits and methods are provided for use with Renin that comprise a compound selected from the group consisting of: wherein the variables are as defined herein.

  提供了用于与Renin一起使用的化合物、药物组合物、试剂盒和方法，其中包括从以下组中选择的化合物：其中变量如本文所定义。
• 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] BIARYL PIPERIDINE AMIDE COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS BIARYLES D'AMIDE DE PIPÉRIDINE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ATHENEX INC

  公开号：WO2018170225A1

  公开（公告）日：2018-09-20

  The present application is directed to biaryl piperidine amide compounds, or pharmaceutically acceptable salts, solvates, and prodrugs thereof, and methods of use thereof.

  本申请涉及联苯哌啶酰胺化合物，或其药用盐、溶剂合物和前药，以及其使用方法。
• Free radical synthesis of benzofused tricyclic β-lactams by intramolecular cyclization of 2-azetidinone-tethered haloarenes
  作者：Benito Alcaide、Pedro Almendros、Alberto Rodríguez-Vicente、M. Pilar Ruiz

  DOI：10.1016/j.tet.2005.01.082

  日期：2005.3

  o-halogenobenzyl-4-alkenyl-β-lactams can be prepared both in the racemic form and in optically pure form using the ketene–imine cyclization. These 2-azetidinone-tethered haloarenes were used for the regio- and stereoselective preparation of benzofused tricyclic β-lactams including benzocarbapenems and benzocarbacephems via intramolecular aryl radical cyclisation.

  邻-卤代苯苯基-和邻卤代苄基-4-烯基-β-内酰胺可以通过烯酮-亚胺环化以外消旋形式和光学纯形式制备。这些2-氮杂环丁酮束缚的卤代芳烃通过分子内芳基自由基环化用于区域选择性和立体选择性地制备包括苯并卡培南和苯并卡巴非的苯并稠合三环β-内酰胺。
• [EN] PHENOXYACETIC ACID DERIVATIVES AS PPAR AGONISTS<br/>[FR] DERIVES D'ACIDE PHENOXYACETIQUE EN TANT QU'AGONISTES DE PPAR
  申请人：NOVO NORDISK AS

  公开号：WO2005105735A1

  公开（公告）日：2005-11-10

  Novel compounds of the general formula (I), the use of these compounds as phar- maceutical compositions, pharmaceutical compositions comprising the compounds and methods of treatment employing these compounds and compositions. The present compounds may be useful in the treatment and/or prevention of conditions mediated by Peroxisome Proliferator-Activated Receptors (PPAR), in particular the PPARδ suptype.

  一般式（I）的新化合物，这些化合物作为药物组成部分的用途，包括这些化合物的药物组成部分和使用这些化合物和组成部分的治疗方法。这些化合物可能在治疗和/或预防由过氧化物酶体增殖物激活受体（PPAR）介导的疾病中有用，特别是PPARδ亚型。

表征谱图