3-(2-溴苯基)丙酸甲酯 | 66191-86-4

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 3-(2-溴苯基)丙酸甲酯
• 中文别名: 2-溴-3-苯基丙酸甲酯；邻溴苯丙酸甲酯
• 英文名称: methyl 3-(2-bromophenyl)propanoate
• 英文别名: methyl 3-(2-bromophenyl)propionate；3-(2-bromophenyl)propanoic acid,methyl ester
• CAS: 66191-86-4
• 化学式: C₁₀H₁₁BrO₂
• 分子量: 243.1
• InChiKey: NIULOVGPRAJIJM-UHFFFAOYSA-N

物化性质

• 沸点：
  87℃/0.02Torr
• 密度：
  1.389±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Methyl 3-(2-Bromophenyl)propionate
SAFETY DATA SHEET

---

Section 1. IDENTIFICATION
Product name: Methyl 3-(2-Bromophenyl)propionate
5.3

---

Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
Not classified
HEALTH HAZARDS
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols None
No signal word
Signal word
Hazard statements None
None
Precautionary statements:

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: Methyl 3-(2-Bromophenyl)propionate
Percent: >98.0%(GC)
CAS Number: 66191-86-4
Synonyms: 3-(2-Bromophenyl)propionic Acid Methyl Ester
Chemical Formula: C10H11BrO2

---

Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

---

Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Unsuitable extinguishing Solid streams of water
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Methyl 3-(2-Bromophenyl)propionate

---

Section 5. FIRE-FIGHTING MEASURES
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

---

Section 6. ACCIDENTAL RELEASE MEASURES
Use personal protective equipment. Keep people away from and upwind of spill/leak.
Personal precautions,
protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
emergency procedures: around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.

---

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent generation of vapour or mist. Wash hands and face thoroughly after
handling.
Use a ventilation, local exhaust if vapour or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Comply with laws.

---

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Install a closed system or local exhaust as possible so that workers should not be
Engineering controls:
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Vapor respirator. Follow local and national regulations.
Hand protection: Protective gloves.
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Liquid
Form: Clear
Colorless - Slightly pale yellow
Colour:
Odour: No data available
pH: No data available
Melting point/freezing point:No data available
87°C/0.003kPa
Boiling point/range:
Flash point: No data available
Flammability or explosive
limits:
No data available
Lower:
Upper: No data available
1.41
Relative density:
Solubility(ies):
No data available
[Water]
[Other solvents] No data available
Methyl 3-(2-Bromophenyl)propionate

---

Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen bromide
products:

---

Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
No data available
NTP =
Reproductive toxicity: No data available

---

Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
No data available
Log Pow:
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

---

Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
disposing of the substance.

---

Section 14. TRANSPORT INFORMATION
Does not correspond to the classification standard of the United Nations
Hazards Class:
UN-No: Not listed

---

Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.
Methyl 3-(2-Bromophenyl)propionate

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(2-溴苯基)丙酸甲酯 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 生成 2-溴苯丙醇
  参考文献：
  名称：

  烯烃的无金属对映选择性氧化芳构化：高价碘促进的氧化碳键形成

  摘要：

  （E）-6-芳基-1-甲硅烷基氧合己烯-3-烯的对映选择性氧化芳基是在三氟化硼二乙基醚化物存在下使用基于乳酸酯的手性高价碘（III）试剂实现的。甲硅烷基醚促进氧化环化，并增强对映选择性。另外，实现了相应的氨基芳基化。

  DOI：

  10.1002/anie.201609110
• 作为产物：
  描述：

  methyl (2E)-3-(2-bromophenyl)-2-propenoate 在 Rh/Al₂O₃ 氢气 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以97%的产率得到3-(2-溴苯基)丙酸甲酯
  参考文献：
  名称：

  间亚苯基7-氧杂双环[2.2.1]庚烷血栓烷A2拮抗剂。Semicarbazoneω-链。

  摘要：

  制备了一系列手性联苯间7-氧杂双环[2.2.1]庚烷半咔唑酮19-26，并对其体外血栓烷（TxA2）拮抗活性和体内作用时间进行了评估。发现19-26的效力高度依赖于亚间苯环的取代模式，并且以大于间位大于邻位的顺序降低。SQ 35,091（25），[1S-（1 alpha，2 alpha，3 alpha，4 alpha）]-2-[[3-[[[[（（苯基氨基）羰基]肼基]甲基] -7-氧杂双环[2.2.1 [庚基-2-基]甲基]苯丙酸被鉴定为有效且长效的TxA2拮抗剂。在富含人血小板的血浆中，SQ 35,091抑制了花生四烯酸（800 microM）和U-46,619（10 microM）诱导的聚集，I50值分别为3和12 nM。相反，大于1000 microM时未观察到对ADP（20 microM）诱导的聚集的抑制。用[3H] -SQ 29,548进行的受体结合研究表明，SQ 35,091是

  DOI：

  10.1021/jm00113a030

文献信息

• 1,3,8-Triazaspiro[4.5]decan-4-one derivatives useful for the treatment of ORL-1 receptor mediated disorders
  申请人：——

  公开号：US20030109539A1

  公开（公告）日：2003-06-12

  The present invention is directed to novel 1,3,8-triazaspiro[4.5]decan-4-one derivatives of the general formula 1 wherein all variables are as defined herein, useful in the treatment of disorders and conditions mediated by the ORL-1 G-protein coupled receptor. More particularly, the compounds of the present invention are useful in the treatment of disorders and conditions such as anxiety, depression, substance abuse, neuropathic pain, acute pain, migraine, asthma, cough and for improved cognition.

  本发明涉及一种新颖的一舁3，8-三氮杂螺[4.5]癸烷-4-酮衍生物，其一般式如下： 1 其中所有变量如本文所定义，在治疗由ORL-1 G蛋白偶联受体介导的疾病和症状中有用。更具体地，本发明的化合物在治疗焦虑、抑郁、物质滥用、神经病痛、急性疼痛、偏头痛、哮喘、咳嗽和改善认知方面有用。
• Synthesis of medium-sized carbocyclic ketones via the intramolecular B-alkyl Liebeskind–Srogl coupling reaction
  作者：Kazuhiro Tsuna、Naoyoshi Noguchi、Masahisa Nakada

  DOI：10.1016/j.tetlet.2011.10.148

  日期：2011.12

  Synthesis of medium-sized carbocyclic ketones via the intramolecular B-alkyl Liebeskind–Srogl coupling reaction is described. The sequence of hydroboration of ω-alkenyl thiol ester with 9-BBN and the Liebeskind–Srogl reaction results in the formation of medium-sized carbocyclic ketones with good yield.

  描述了通过分子内的B-烷基利伯斯金-Srogl偶联反应合成中等大小的碳环酮。ω-链烯基硫醇酯与9-BBN的硼氢化序列和Liebeskind-Srogl反应导致形成中等产率的碳环酮，收率很好。
• [EN] SUBSTITUTED PIPERIDINES THAT INCREASE p53 ACTIVITY AND THE USES THEREOF<br/>[FR] PIPÉRIDINES SUBSTITUÉES QUI ACCROISSENT L'ACTIVITÉ DE P53, ET UTILISATIONS DE CES COMPOSÉS
  申请人：SCHERING CORP

  公开号：WO2011046771A1

  公开（公告）日：2011-04-21

  The present invention provides a compound of Formula (1) as described herein or a pharmaceutically acceptable salt, solvate or ester thereof. The compounds are useful as inhibitors of the HDM2 protein. Also disclosed are pharmaceutical compositions comprising the above compounds and methods of treating cancer using the same.

  本发明提供了如下所述的化合物的化学式（1）或其药学上可接受的盐、溶剂合物或酯。这些化合物可用作HDM2蛋白的抑制剂。还公开了包含上述化合物的药物组合物以及使用它们治疗癌症的方法。
• Metal-Free Enantioselective Oxidative Arylation of Alkenes: Hypervalent-Iodine-Promoted Oxidative C−C Bond Formation
  作者：Mio Shimogaki、Morifumi Fujita、Takashi Sugimura

  DOI：10.1002/anie.201609110

  日期：2016.12.19

  The enantioselective oxyarylation of (E)‐6‐aryl‐1‐silyloxylhex‐3‐ene was achieved using a lactate‐based chiral hypervalent iodine(III) reagent in the presence of boron trifluoride diethyl etherate. The silyl ether promotes the oxidative cyclization, and enhances the enantioselectivity. In addition, the corresponding aminoarylation was achieved.

  （E）-6-芳基-1-甲硅烷基氧合己烯-3-烯的对映选择性氧化芳基是在三氟化硼二乙基醚化物存在下使用基于乳酸酯的手性高价碘（III）试剂实现的。甲硅烷基醚促进氧化环化，并增强对映选择性。另外，实现了相应的氨基芳基化。
• [EN] RENIN INHIBITORS<br/>[FR] INHIBITEURS DE LA RÉNINE
  申请人：MERCK FROSST CANADA LTD

  公开号：WO2009023964A1

  公开（公告）日：2009-02-26

  The present invention relates to biphenyl compounds of formula (I). These compounds are renin inhibitors of a non- peptidic nature and of low molecular weight. The invention further relates to a pharmaceutical composition containing said compounds, as well as their use and method of treatment of cardiovascular events and renal insufficiency.

  本发明涉及式(I)的联苯化合物。这些化合物是一种非肽性和低分子量的肾素抑制剂。该发明还涉及含有这些化合物的药物组合物，以及它们在心血管事件和肾功能不全治疗中的使用和方法。