6-氯-2-甲基-2H-1,4-苯并恶嗪-3(4H)-酮 | 5791-00-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 6-氯-2-甲基-2H-1,4-苯并恶嗪-3(4H)-酮
• 英文名称: 6-chloro-3,4-dihydro-2-methyl-3-oxo-2H-1,4-benzoxazine
• 英文别名: 6-chloro-2-methyl-4H-benzo[1,4]oxazin-3-one；2-methyl-3-oxo-6-chloro-2,3-dihydro-1,4-benzoxazine；6-Chloro-2-methyl-2H-1,4-benzoxazin-3(4H)-one；6-chloro-2-methyl-4H-1,4-benzoxazin-3-one
• CAS: 5791-00-4
• 化学式: C₉H₈ClNO₂
• mdl: MFCD01744501
• 分子量: 197.621
• InChiKey: MGOCBXKZDZRPMK-UHFFFAOYSA-N

物化性质

• 熔点：
  172.0 to 176.0 °C
• 沸点：
  356.9±42.0 °C(Predicted)
• 密度：
  1.302±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 包装等级：
  III
• 危险类别：
  9
• 危险性防范说明：
  P501,P273,P260,P270,P264,P280,P391,P314,P337+P313,P305+P351+P338,P301+P312+P330
• 危险品运输编号：
  3077
• 危险性描述：
  H302,H319,H372,H410
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-Chloro-2-methyl-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H411: Toxic to aquatic life with long lasting effects
P273: Avoid release to the environment

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Section 3. Composition/information on ingredients.
Ingredient name: 6-Chloro-2-methyl-2,4-dihydro-1,4-benzoxazin-3-one
CAS number: 5791-00-4

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H8ClNO2
Molecular weight: 197.6

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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, nitrogen oxides, hydrogen chloride.

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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：

  6-氯-2-甲基-2H-1,4-苯并恶嗪-3(4H)-酮 在 三乙胺 、 三氯氧磷 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 2-Chloro-6-methyl-8-phenyl-6,8-dihydro-5-oxa-7,8,9,11a-tetraaza-cyclopenta[b]phenanthren-11-one
  参考文献：
  名称：

  吡唑 [3',4':4,5] 嘧啶 [2,3-c][1,4] 苯并恶嗪的合成：一种新的杂环系统

  摘要：

  通过 1,4-苯并恶嗪酮 (1) 的环缩合反应制备了一系列 4-氧代-吡唑并[3\4':4,5]嘧啶并[2,3-c][l,4]苯并恶嗪(4a-l) ) 和 5-氨基吡唑-4-羧酸 (3a-c) 在一个步骤中。

  DOI：

  10.1515/hc.2003.9.5.503
• 作为产物：
  描述：

  2-氯丙酰氯 、 4-氯-2-氨基苯酚 生成 6-氯-2-甲基-2H-1,4-苯并恶嗪-3(4H)-酮
  参考文献：
  名称：

  Shridhar, D. R.; Jogibhukta, M.; Krishnan, V. S. H., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1984, vol. 23, # 12, p. 1279 - 1283

  摘要：

  DOI：

文献信息

• [Omim][BF4], a green and recyclable ionic liquid medium for the one-pot chemoselective synthesis of benzoxazinones
  作者：Ali Sharifi、Mehdi Barazandeh、M. Saeed Abaee、Mojtaba Mirzaei

  DOI：10.1016/j.tetlet.2010.01.122

  日期：2010.4

  An efficient procedure for the one-pot chemoselective synthesis of 2H-benzo[b][1,4]oxazin-3(4H)-one derivatives from their corresponding o-aminophenols is developed using DBU in the ionic liquid [omim][BF4]. Upon completion of the reaction and separation of the product, the ionic liquid is recovered and successfully reused over nine recycles without any noticeable loss of performance.

  在离子液体中使用DBU开发了一种从其相应的邻氨基苯酚一锅化学选择合成2 H-苯并[ b ] [1,4]恶嗪-3（4 H）-one衍生物的有效方法。 [BF 4 ]。反应完成并分离出产物后，将离子液体回收并在9个循环中成功重复使用，而不会造成任何明显的性能损失。
• Inductive Heating with Magnetic Materials inside Flow Reactors
  作者：Sascha Ceylan、Ludovic Coutable、Jens Wegner、Andreas Kirschning

  DOI：10.1002/chem.201002291

  日期：2011.2.7

  can be performed under flow conditions by using inductively heated flow reactors. These include transfer hydrogenations, heterocyclic condensations, pericyclic reactions, organometallic reactions, multicomponent reactions, reductive cyclizations, homogeneous and heterogeneous transition‐metal catalysis. Silica‐coated iron oxide nanoparticles are stable under many chemical conditions and the silica shell

  涂有硅胶或钢珠的超顺磁性纳米粒子是用于流动反应器的新型固定床材料，可在流动条件下有效地加热感应场中的反应混合物。与常规加热和微波加热相比，研究了这些新型加热材料的范围和局限性。结果表明，就速率加速而言，感应加热可以与微波加热进行比较。还证明了通过使用感应加热的流动反应器，可以在流动条件下进行非常多种多样的不同反应。这些包括转移氢化，杂环缩合，周环反应，有机金属反应，多组分反应，还原环化，均相和非均相过渡金属催化。
• Substituted heterocycles and their use in medicaments
  申请人：Schering Aktiengesellschaft

  公开号：US06191127B1

  公开（公告）日：2001-02-20

  Compounds of Formula I wherein X and R1-6, are as defined herein, tautomeric forms thereof, and isomeric forms thereof, and salts thereof, are suitable for treating diseases that are induced by the action of nitrogen monooxide at pathological concentration. Such diseases include neurodegenerative diseases, inflammatory diseases, auto-immune diseases, and cardiovascular diseases.

  式I的化合物，其中X和R1-6如本文所定义，其互变异构体和同分异构体，以及其盐，适用于治疗由于病理性浓度的一氧化氮作用引起的疾病。这些疾病包括神经退行性疾病、炎症性疾病、自身免疫性疾病和心血管疾病。
• [DE] SUBSTITUIERTE HETEROCYCLEN UND DEREN VERWENDUNG IN ARZNEIMITTELN<br/>[EN] SUBSTITUTED HETEROCYCLES AND THEIR USE IN MEDICAMENTS<br/>[FR] HETEROCYCLIQUES SUBSTITUES ET LEUR UTILISATION DANS DES MEDICAMENTS
  申请人：SCHERING AKTIENGESELLSCHAFT

  公开号：WO1998050372A1

  公开（公告）日：1998-11-12

  (DE) Es werden Verbindungen der Formel (I) beschrieben, deren Herstellung und Verwendung in Arzneimitteln.(EN) The invention relates to compounds of formula (I), to the production of said compounds and their use in medicaments.(FR) L'invention concerne des composés de la formule (I), leur production et leur utilisation dans des médicaments.

  （德）描述了式 (I) 的化合物，及这些化合物的制备和药用用途。（英）本发明涉及式 (I) 化合物，及其制备及其用于医药品。（法）涉及式 (I) 化合物的发明，这些化合物的制备和药用用途。
• WO2006/128184
  申请人：——

  公开号：——

  公开（公告）日：——