2-溴-1-（5-苯基-2-噻酚）-1-乙酮 | 10531-43-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-溴-1-（5-苯基-2-噻酚）-1-乙酮
• 中文别名: 2-溴-1-(5-苯基-2-噻酚基)-1-乙酮
• 英文名称: 2-bromo-1-(5-phenylthien-2-yl)ethanone
• 英文别名: 2-bromo-1-(5-phenylthiophen-2-yl)ethan-1-one；α-Brommethyl-5-phenyl-2-thienyl-keton；2-bromo-1-(5-phenyl-thiophen-2-yl)-ethanone；2-bromo-1-(5-phenyl-[2]thienyl)-ethanone；2-Brom-1-(5-phenyl-[2]thienyl)-aethanon；bromomethyl 5-phenyl-thien-2-yl ketone；bromomethyl 5-phenyl-2-thienyl ketone；2-Bromo-1-(5-phenyl-2-thienyl)-1-ethanone；2-bromo-1-(5-phenylthiophen-2-yl)ethanone
• CAS: 10531-43-8
• 化学式: C₁₂H₉BrOS
• 分子量: 281.173
• InChiKey: BOIAFAJKOBVLGS-UHFFFAOYSA-N

物化性质

• 熔点：
  115 °C
• 沸点：
  407.1±35.0 °C(Predicted)
• 密度：
  1.488±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  45.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

Name:	2-Bromo-1-(5-phenyl-2-thienyl)-1-ethanone 95+% Material Safety Data Sheet
Synonym:
CAS:	10531-43-8

Section 1 - Chemical Product MSDS Name:2-Bromo-1-(5-phenyl-2-thienyl)-1-ethanone 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
10531-43-8	2-Bromo-1-(5-phenyl-2-thienyl)-1-ethan	95+%	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.
Dark room.

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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# 10531-43-8: 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: Solid
Color: yellow
Odor: slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H9BrOS
Molecular Weight: 281

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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, amines.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 10531-43-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-1-(5-phenyl-2-thienyl)-1-ethanone - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 10531-43-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 10531-43-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 10531-43-8 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-溴-1-（5-苯基-2-噻酚）-1-乙酮 在 氯仿 、 乌洛托品 作用下， 生成 2-(dichloroacetyl-amino)-1-(5-phenyl-[2]thienyl)-ethanone
  参考文献：
  名称：

  Compounds Related to Chloromycetin.¹ 1-Biaryl-2-dichloroacetamido-1,3-propanediols

  摘要：

  DOI：

  10.1021/ja01616a044
• 作为产物：
  描述：

  2-乙酰基-5-溴噻吩 在 四(三苯基膦)钯 、 phenyltrimethylammonium bromide dibromide 、 sodium carbonate 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 为溶剂， 反应 17.0h， 生成 2-溴-1-（5-苯基-2-噻酚）-1-乙酮
  参考文献：
  名称：

  靶向弓形虫钙依赖性蛋白激酶1的新型高效咪唑并[1,2- b ]哒嗪的开发

  摘要：

  使用基于结构的设计方法，我们开发了一系列新的咪唑并[1,2- b ]哒嗪类药物，靶向弓形虫的钙依赖性蛋白激酶-1（CDPK1）。由此合成了二十种衍生物。结构活性关系和对接研究证实了这些抑制剂在Tg CDPK1的ATP结合口袋中的结合模式。然后鉴定了两种先导化合物（16a和16f），它们能够在低纳摩尔浓度下阻断Tg CDPK1的酶促活性，并且对一组哺乳动物激酶具有良好的选择性。这些抑制剂的潜力已在体外T上得到证实。刚地生长，EC 50值分别为100 nM和70 nM。这些最佳候选物还显示出对哺乳动物细胞的低毒性，并被选择用于急性弓形虫病小鼠模型的进一步体内研究。

  DOI：

  10.1016/j.ejmech.2015.10.004

文献信息

• METHODS OF INHIBITING PRO MATRIX METALLOPROTEINASE ACTIVATION
  申请人：JACKSON Paul Francis

  公开号：US20120302573A1

  公开（公告）日：2012-11-29

  This invention relates to methods for preventing, treating or ameliorating an MMP9 and/or MMP13 mediated syndrome, disorder or disease comprising administering to a subject in need thereof an effective amount of a compound listed in the examples section of this specification, or a form, composition or medicament thereof. Disorders treated and/or prevented include rheumatoid arthritis.

  这项发明涉及预防、治疗或改善由MMP9和/或MMP13介导的综合症、紊乱或疾病的方法，包括向需要的受试者施用本说明书示例部分列出的化合物的有效量，或其形式、组合或药物。治疗和/或预防的疾病包括类风湿关节炎。
• Thiophene ethanolamines
  申请人：American Home Products Corporation

  公开号：US04024156A1

  公开（公告）日：1977-05-17

  Thiophene ethanolamines substituted on the nitrogen atom with an alkyl or aralkyl radical and optionally substituted on the thiophene portion, are disclosed. The thiophene ethanolamines possess antihypertensive and .beta.-receptor blocking activities. Methods for their preparation and use are given.

  氮原子上用烷基或芳基烷基基团取代的噻吩乙醇胺，可选择在噻吩部分上取代，已经被披露。这些噻吩乙醇胺具有降压和β-受体阻断活性。给出了它们的制备和使用方法。
• Substituted 5-Membered Heterocyclic Analogs as Protease Activated Receptor 4 (PAR-4) Antagonists
  申请人：Vanderbilt University

  公开号：US20170253617A1

  公开（公告）日：2017-09-07

  Embodiments of the invention include compounds and compositions thereof to inhibit protease activated receptor-4. Also described are methods of preparation of compositions and methods for treating diseases related to thrombotic disorders by administration of the composition.

  本发明的实施例包括抑制蛋白酶活化受体-4的化合物和其组合物。还描述了制备组合物的方法和通过给予组合物治疗与血栓性疾病相关疾病的方法。
• Imidazo [2,1-b]-1,3,4-thiadiazole suflonamides
  申请人：Jaquith B. James

  公开号：US20050069492A1

  公开（公告）日：2005-03-31

  This invention relates to compounds of Formula (I) and the use of compounds of Formula (I) as neuroprotective agents in the treatment of neuronal disorders of the central and peripheral nervous systems.

  本发明涉及公式（I）的化合物以及在治疗中枢和周围神经系统的神经元疾病中使用公式（I）化合物作为神经保护剂的用途。
• Imidazo[2,1-b]-1,3,4-thiadiazole sulfonamides
  申请人：Jaquith B. James

  公开号：US20070088059A1

  公开（公告）日：2007-04-19

  This invention relates to compounds of Formula I and the use of compounds of Formula I as neuroprotective agents in the treatment of neuronal disorders of the central and peripheral nervous systems. Formula I:

  本发明涉及I式化合物及其在治疗中枢和周围神经系统神经元疾病中作为神经保护剂的应用。I式：