2-溴-1-(4-氯-3-甲基苯基)乙酮 | 205178-80-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-溴-1-(4-氯-3-甲基苯基)乙酮
• 中文别名: 2-溴-4'-氯-3'-甲基苯乙酮；4-氯-3-甲基苯甲酰溴
• 英文名称: 2-Bromo-1-(4-chloro-3-methylphenyl)ethan-1-one
• 英文别名: 2-bromo-1-(4-chloro-3-methylphenyl)ethanone
• CAS: 205178-80-9
• 化学式: C₉H₈BrClO
• 分子量: 247.519
• InChiKey: LUCPZLPBUCDKQE-UHFFFAOYSA-N

物化性质

• 熔点：
  56 °C
• 沸点：
  312.3±27.0 °C(Predicted)
• 密度：
  1.524±0.06 g/cm3 (20 ºC 760 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2914700090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险品运输编号：
  3261
• 危险性描述：
  H314
• 储存条件：
  存储条件：2-8°C，密封保存，并保持干燥。

SDS

Name:	2-Bromo-1-(4-chloro-3-methylphenyl)ethan-1-one 97% Material Safety Data Sheet
Synonym:
CAS:	205178-80-9

Section 1 - Chemical Product MSDS Name:2-Bromo-1-(4-chloro-3-methylphenyl)ethan-1-one 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
205178-80-9	2-Bromo-1-(4-chloro-3-methylphenyl)eth	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

---

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

---

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 foam, dry chemical, or carbon dioxide.

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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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 205178-80-9: 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: Powder
Color: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 52 - 53 deg C
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: C9H8BrClO
Molecular Weight: 247.52

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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:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 205178-80-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-1-(4-chloro-3-methylphenyl)ethan-1-one - 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: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 205178-80-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 205178-80-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 205178-80-9 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-(4-氯-3-甲基苯基)乙酮 在 水 、 三乙胺 、 lithium chloride 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 5.0h， 生成 {4-[(2R,3R)-3-{[2-(4-chloro-3-methylphenyl)-2-oxoethyl]thio}-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy}acetic acid
  参考文献：
  名称：

  WO2006/137795

  摘要：

  公开号：
• 作为产物：
  描述：

  4-氯-3-甲基苯乙酮 在 溴 、 溶剂黄146 作用下， 反应 8.0h， 以95%的产率得到2-溴-1-(4-氯-3-甲基苯基)乙酮
  参考文献：
  名称：

  作为新型大麻素受体2型反向激动剂的新型哒嗪酮-4-羧酰胺：合成，药理学数据和分子对接

  摘要：

  在最近几年中，大麻素2型受体（CB 2 R）选择性配体已显示出作为新型治疗药物在多种疾病中的巨大潜力。为了发现新的选择性大麻素配体，设计并合成了一系列哒嗪酮-4-羧酰胺，并测试了这些新衍生物对h CB 1 R和h CB 2 R的亲和力。6-（4-氯-3-甲基苯基）-2-（4-氟苄基）-N-（顺式4-甲基环己基）-3-氧代-2,3-二氢哒嗪-4-羧酰胺（9）显示出高CB 2-亲和力（K i CB 2个 ＝ 2.0±0.81nM）和显着的选择性（K i CB 1 / K i CB 2  > 2000）。此外，在[ 35 S]-GTPγS结合试验中，已经证明9个和其他活跃的新合成实体具有CB 2 R反向激动剂的作用。新合成的CB 2 R配体的ADME预测表明其药代动力学特征良好。对接研究揭示了这些衍生物相互作用的具体模式。我们的结果支持哒嗪酮-4-羧酰胺代表了一种有效的和选择性的CB 2 R配体发展的新有希望的支架。

  DOI：

  10.1016/j.ejmech.2017.01.002

文献信息

• [EN] SUBSTITUTED DIHYDROPYRAZOLO PYRAZINE CARBOXAMIDE DERIVATIVES<br/>[FR] DÉRIVÉS DE DIHYDROPYRAZOLO PYRAZINE CARBOXAMIDE SUBSTITUÉS
  申请人：BAYER AG

  公开号：WO2019219517A1

  公开（公告）日：2019-11-21

  The invention relates to substituted dihydropyrazolo pyrazine carboxamide derivatives and to processes for their preparation, and also to their use for preparing medicaments for the treatment and/or prophylaxis of diseases, in particular cardiovascular disorders, preferably thrombotic or thromboembolic disorders, and diabetes, and also urogenital and ophthalmic disorders.

  这项发明涉及替代二氢吡唑吡嗪羧酰胺衍生物，以及它们的制备方法，还涉及它们用于制备治疗和/或预防疾病的药物，特别是心血管疾病，优选为血栓性或血栓栓塞性疾病，糖尿病，以及泌尿生殖和眼科疾病。
• [EN] OXADIAZINE COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS OXADIAZINE ET LEURS MÉTHODES D'UTILISATION
  申请人：FORUM PHARMCEUTICALS INC

  公开号：WO2016201168A1

  公开（公告）日：2016-12-15

  The present disclosure relates to oxadiazine compounds, pharmaceutical compositions comprising an effective amount of an oxadiazine compound and methods for using an oxadiazine compound in the treatment of a neurodegenerative disease, comprising administering to a subject in need thereof an effective amount of an oxadiazine compound.

  本公开涉及恶二嗪化合物，包含有效量的恶二嗪化合物的药物组合物，以及使用恶二嗪化合物治疗神经退行性疾病的方法，包括向需要其的受试者施用有效量的恶二嗪化合物。
• Catalyst Free and Energy Economical Synthesis of Thiazole Derivatives Bearing Azo Imine Linkage with Imidazole as Antimicrobial Agents
  作者：Nayan M. Panchani、Hitendra S. Joshi

  DOI：10.2174/1570180815666180627155443

  日期：2019.1.15

  Background: Several strategies have been reported for the synthesis of thiazole derivatives. Methods: However, many of these methods suffer from several drawbacks. Several modifications have been made to counter these problems. Here, we have synthesized a new series of 2-(2-((1HImidazol- 4-yl)methylene)hydrazinyl)-4-(4-substitutedphenyl)thiazoles without using the catalyst at room temperature. Results:

  背景：已报道了几种合成噻唑衍生物的策略。 方法：但是，这些方法中有许多都有一些缺点。为了解决这些问题，已经进行了一些修改。在这里，我们合成了一系列新的2-（2-（（（1HI咪唑-4-基）亚甲基）肼基）-4-（4-取代的苯基）噻唑，而在室温下不使用催化剂。 结果：合成的化合物的结构已通过质谱，质谱，IR，1H NMR和13C NMR等光谱分析证实。筛选所有合成的化合物对某些革兰氏阳性和革兰氏阴性细菌的体外抗菌活性。 结论：本文讨论的噻唑衍生物具有药理作用，可能为微生物疾病的治疗提供重要的有价值的治疗方法，尤其是针对细菌和真菌感染。
• Heteroaryl amidines, methylamidines and guanidines, preparation thereof, and use thereof as protease inhibitors
  申请人：3-Dimensional Pharmaceuticals, Inc.

  公开号：US06291514B1

  公开（公告）日：2001-09-18

  The present invention is directed to compounds of Formula I: wherein X is O, S or NR7 and R1-R7, Y and Z are set forth in the specification, as well as hydrates, solvates or pharmaceutically acceptable salts thereof. Also described are methods for preparing the compounds of Formula I. The novel compounds of the present invention are potent inhibitors of proteases, especially trypsin-like serine proteases, such as chymotrypsin, trypsin, plasmin and urokinase. Certain of the compounds exhibit direct, selective inhibition of urokinase, or are intermediates useful for forming compounds having such activity.

  本发明涉及以下式的化合物： 其中X为O、S或NR7，R1-R7、Y和Z如规范中所述，并且其水合物、溶剂合物或药用可接受的盐也被描述。还描述了制备上述式化合物的方法。本发明的新化合物是蛋白酶的有效抑制剂，特别是胰蛋白酶样丝氨酸蛋白酶，如凝血酶、胰蛋白酶、纤溶酶和尿激酶。其中某些化合物表现出对尿激酶的直接、选择性抑制，或者是用于形成具有这种活性的化合物的中间体。
• [EN] DIHYDROOXADIAZINONES<br/>[FR] DIHYDROOXADIAZINONES
  申请人：BAYER AG

  公开号：WO2019025562A1

  公开（公告）日：2019-02-07

  The present invention provides dihydrooxydiazinone compounds of general formula (I) : in which R1, R2, R3, and R4, are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of hyperproliferative diseases, as a sole agent or in combination with other active ingredients.

  本发明提供了一般式(I)的二氢氧二氮酮化合物：其中R1、R2、R3和R4如本文所定义，制备所述化合物的方法，用于制备所述化合物的中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是治疗或预防过度增殖性疾病，作为唯一药剂或与其他活性成分组合使用。