2-(3-溴苯基)-2-甲基丙酸 | 81606-47-5

• 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-(3-溴苯基)-2-甲基丙酸
• 英文名称: 2-(3-bromophenyl)-2-methylpropanoic acid
• 英文别名: α-(3-bromophenyl)-α,α-dimethylacetic acid；2-(3-bromo-phenyl)-2-methyl-propionic acid；2-(3-Bromophenyl)-2-methylpropionic acid
• CAS: 81606-47-5
• 化学式: C₁₀H₁₁BrO₂
• mdl: MFCD11036929
• 分子量: 243.1
• InChiKey: PZQVCFYGWRPVLE-UHFFFAOYSA-N

物化性质

• 沸点：
  310.8±17.0 °C(Predicted)
• 密度：
  1.456±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 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：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(3-Bromophenyl)-2-methylpropanoic acid
Synonyms:

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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: 2-(3-Bromophenyl)-2-methylpropanoic acid
CAS number: 81606-47-5

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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: C10H11BrO2
Molecular weight: 243.1

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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 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
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：

  2-(3-溴苯基)-2-甲基丙酸 在 叔丁基锂 、 硼酸三丁酯 、 磷酸 、 水 作用下， 以 乙醚 、 正戊烷 为溶剂， 反应 15.5h， 生成 2-[3-(硼酸基)苯基]-2-甲基丙酸
  参考文献：
  名称：

  WO2007/121280

  摘要：

  公开号：
• 作为产物：
  描述：

  2-(3-溴苯基)-2-甲基丙腈 在 硫酸 、 水 作用下， 以 1,4-二氧六环 为溶剂， 生成 2-(3-溴苯基)-2-甲基丙酸
  参考文献：
  名称：

  WO2008/76427

  摘要：

  公开号：

文献信息

• Imidazo-fused oxazolo[4,5-b]pyridine and imidazo-fused thiazolo[4,5-b]pyridine based tricyclic compounds and pharmaceutical compositions comprising same
  申请人：Dyckman Alaric

  公开号：US20060106051A1

  公开（公告）日：2006-05-18

  The present invention provides for pyrazolopurine-based tricyclic compounds having the formula (I), wherein R 1 , R 2 , R 3 , and R 6 are as described herein. The present invention further provides pharmaceutical compositions comprising such compounds, as well as the use of such compounds for treating inflammatory and immune diseases.

  本发明提供了具有以下式（I）的嘧啶嘧啶嘧啶基三环化合物，其中R1、R2、R3和R6如本文所述。本发明还提供包含这种化合物的药物组合物，以及利用这种化合物治疗炎症和免疫性疾病的用途。
• [EN] SUBSTITUTED HETEROCYCLYL DERIVATIVES AS CDK INHIBITORS<br/>[FR] DÉRIVÉS HÉTÉROCYCLYLE SUBSTITUÉS EN TANT QU'INHIBITEURS DE CDK
  申请人：AURIGENE DISCOVERY TECH LTD

  公开号：WO2016193939A1

  公开（公告）日：2016-12-08

  The present invention provides substituted heterocyclylderivatives of formula (I), which are therapeutically useful, particularly as selective transcriptional CDK inhibitors including CDK7, CDK9, CDK12, CDK13 and CDK18, more particularly transcriptional CDK7 inhibitors. These compounds are useful in the treatment and prevention of diseases and/or disorders associated with selective transcriptional CDKs in a mammal. The present invention also provides preparation of the compounds and pharmaceutical formulations comprising at least one of the substituted heterocyclyl derivatives of formula (I) or a pharmaceutically acceptable salt or a stereoisomer thereof.

  本发明提供了公式（I）的取代杂环基衍生物，其在治疗上具有用途，特别是作为选择性转录CDK抑制剂，包括CDK7、CDK9、CDK12、CDK13和CDK18，更具体地是转录CDK7抑制剂。这些化合物在治疗和预防与哺乳动物中选择性转录CDK相关的疾病和/或疾病方面具有用途。本发明还提供了这些化合物的制备以及包含至少一种公式（I）的取代杂环基衍生物或其药学上可接受的盐或立体异构体的制药配方。
• Brønsted Acid-Catalyzed Intramolecular Hydroarylation of β-Benzylstyrenes
  作者：Xiao Cai、Amir Keshavarz、Justin D. Omaque、Benjamin J. Stokes

  DOI：10.1021/acs.orglett.7b00958

  日期：2017.5.19

  triphenylmethylium tetrakis(pentafluorophenyl)borate as a convenient Brønsted acid precatalyst, β-(α,α-dimethylbenzyl)styrenes are shown to cyclize efficiently to afford a variety of new indanes that possess a benzylic quaternary center. The geminal dimethyl-containing quaternary center is proposed to be necessary to arm the substrate for cyclization through steric biasing.

  使用四（五氟苯基）硼酸三苯甲基铵作为方便的布朗斯台德酸预催化剂，β-（α，α-二甲基苄基）苯乙烯显示出有效的环化作用，从而提供了多种具有苄基季中心的新型茚满。提出了含双甲基的双季铵盐中心对于武装通过空间偏压环化的底物是必需的。
• [EN] 4-OXO-1-(3-SUBSTITUTED PHENYL-1,4-DIHYDRO-1,8-NAPHTHYRIDINE-3-CARBOXAMIDE PHOSPHODIESTERASE-4 INHIBITORS<br/>[FR] 4-OXO-1-(PHENYL-1,4-DIHYDRO-1,8-NAPTHYRIDINE-3-CARBOXAMIDE, A SUBSTITUTION EN 3, UTILES COMME INHIBITEURS DE PHOSPHODIESTERASE-4
  申请人：MERCK FROSST CANADA INC

  公开号：WO2004048374A1

  公开（公告）日：2004-06-10

  Compounds represented by Formula (I):or a pharmaceutically acceptable salt thereof, are phosphodiesterase 4 inhibitors useful in the treatment of asthma and inflammation and useful for the enhancement of cognition.

  式(I)表示的化合物：或其药学上可接受的盐，是磷酸二酯酶4抑制剂，可用于哮喘和炎症的治疗，并可用于认知能力的增强。
• [EN] BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS<br/>[FR] DÉRIVÉS DE BENZOTHIAZOLE CONVENANT COMME AGENTS ANTICANCÉREUX
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2010064722A1

  公开（公告）日：2010-06-10

  Provided is a fused heterocycle derivative showing a strong Raf inhibitory activity. A compound represented by the formula (I) wherein each symbol is as defined in the present specification, or a salt thereof.

  提供了一个显示强烈Raf抑制活性的融合杂环衍生物。一个由式(I)表示的化合物，其中每个符号如本说明书中所定义，或其盐。