7-[(羰基氯)甲氧基]-4-甲基香豆素 | 91454-65-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 中文名称: 7-[(羰基氯)甲氧基]-4-甲基香豆素
• 英文名称: (4-methyl-2-oxobenzo[b]pyran-7-yloxy)acetyl chloride
• 英文别名: 7-<(chlorocarbonyl)methoxy>-4-methylcoumarin；7-[(chlorocarbonyl)methoxy]-4-methylcoumarin；7-(Chlorocarbonylmethoxy)-4-methylcoumarin；2-(4-methyl-2-oxochromen-7-yl)oxyacetyl chloride
• CAS: 91454-65-8
• 化学式: C₁₂H₉ClO₄
• 分子量: 252.654
• InChiKey: CTSWCAAFHPVFFO-UHFFFAOYSA-N

物化性质

• 熔点：
  129 °C
• 沸点：
  358.3°C (rough estimate)
• 密度：
  1.3293 (rough estimate)
• 稳定性/保质期：

  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• 储存条件：
  存储在阴凉干燥处即可。

SDS

Name:	7-(Chlorocarbonyl)methoxy-4-Methylcoumarin Material Safety Data Sheet
Synonym:	None known
CAS:	91454-65-8

Section 1 - Chemical Product MSDS Name:7-(Chlorocarbonyl)methoxy-4-Methylcoumarin Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
91454-65-8	7-(Chlorocarbonyl)methoxy-4-Methylco	ca 100	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 91454-65-8: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 129 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H9ClO4
Molecular Weight: 252.65

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 91454-65-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
7-(Chlorocarbonyl)methoxy-4-Methylcoumarin - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 91454-65-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 91454-65-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 91454-65-8 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：

  7-[(羰基氯)甲氧基]-4-甲基香豆素 在 Pd-BaSO₄ 氢气 作用下， 以 甲苯 为溶剂， 反应 4.0h， 以97%的产率得到乙醛,[(4-甲基-2-羰基-2H-1-苯并吡喃-7-基)氧代]-
  参考文献：
  名称：

  2-氧代乙氧基香豆素的新便捷途径：天然产物合成中的关键中间体

  摘要：

  提出了一种从羟基香豆素开始合成香豆素氧基醛的新方法。这些化合物是制备天然产物（如geiparvarin和补骨脂素）中有用的中间体，现在可以通过简单的后处理程序以高收率获得。此外，所报道的途径已经应用于二羟基香豆素。

  DOI：

  10.1016/s0040-4020(02)00442-8
• 作为产物：
  描述：

  羟甲香豆素 在 氯化亚砜 、 水 、 potassium carbonate 、 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.33h， 生成 7-[(羰基氯)甲氧基]-4-甲基香豆素
  参考文献：
  名称：

  N-[(吲哚基)乙基)香豆素-基氧基)]链烷酰胺的合成及抗乙酰胆碱酯酶活性

  摘要：

  合成了通过接头连接的新型香豆素-色胺系统，并通过经典的 Ellman 测试在体外针对乙酰胆碱酯酶进行了评估。

  DOI：

  10.3184/174751917x14859570937677

文献信息

• Scavenger assisted combinatorial process for preparing libraries of amides, carbamates and sulfonamides
  申请人：ELI LILLY AND COMPANY

  公开号：EP0825164A2

  公开（公告）日：1998-02-25

  This invention relates to a novel solution phase process for the preparation of amide, carbamate, and sulfonamide combinatorial libraries. These libraries have utility for drug discovery and are used to form wellplate components of novel assay kits.

  这项发明涉及一种用于制备酰胺、碳酸酯和磺酰胺组合库的新型溶液相过程。这些库在药物发现中具有实用价值，并用于形成新型检测套件的微孔板组件。
• Synthesis, X-ray characterization and biological evaluation of some new 2-(4-methy-2-oxo-2H-chromen-7yloxy) acetamide derivatives
  作者：Bhagavathula S. Diwakar、B. Govindh、Y. Nagendra Sastry、D. S. V. G. K. Kaladhar、Y. L. N. Murthy

  DOI：10.1007/s00044-014-1230-7

  日期：2015.4

  Newly designed coumarinyloxy acetamide derivatives (7a–7n) were synthesized in good yields and characterised by advanced spectroscopic studies and the XRD studies indicated that no polymorphism is observed in the molecules. Synthesized coumarinyloxy acetamides showed potent antimicrobial activity on human pathogens. Some of the analogues were found to have comparable or even more potency than the standard

  新设计的香豆酰氧基乙酰胺衍生物（7 a– 7 n）以高收率合成，并通过先进的光谱研究进行了表征，X射线衍射研究表明分子中未观察到多态性。合成的香豆酰氧基乙酰胺对人类病原体显示出强大的抗菌活性。发现某些类似物的功效与标准药物相当（甚至更高）（用于细菌的环丙沙星和用于皮肤真菌的灰黄霉素）。芳族香豆素酰氧基酰胺具有良好的抗菌活性，其次是脂环族化合物，但脂族直链香豆素酰氧基酰胺显示较差的抗菌活性。体外结果与对接研究相关。
• 一类多酸-香豆素光敏复合材料及其制备方法
  申请人：北京化工大学

  公开号：CN105884732B

  公开（公告）日：2018-02-13

  本发明公开了一类多酸‑香豆素光敏复合材料及其制备方法。本发明的技术方案是首先制备含酰氯基团的香豆素分子衍生物；然后利用酰氯基团和氨基基团反应，通过末端为酰氯基团的香豆素衍生物与含氨基基团的多酸分子反应，将香豆素分子通过共价键的方式连接到多酸分子体系上，制备得到了三种不同多酸的多酸‑香豆素材料，分别研究了材料在溶液状态和制备成薄膜状态的光照射变色行为。结果显示，材料具备高度敏感和稳定的变色性能。
• A General Synthesis of Bis[coumarinyl] Ethers: Synthesis of Daphnoretin Methyl Ether
  作者：Chetan P. Phadke、Shriniwas L. Kelkar、Murzban S. Wadia

  DOI：10.1055/s-1986-31657

  日期：——

  A general synthesis of 3,7′-bis[coumarinyl] ethers is given. The key step involves a reaction of the preformed complex of N,N-diethylcoumarin-7-oxyacelamide and phosphoryl chloride, with substituted salicylaldehydes. A new synthesis of daphnoretin methyl ether using this method is also described.

  本文给出了 3,7′-双[香豆素基]醚的一般合成方法。关键步骤包括 N,N-二乙基香豆素-7-氧代乙酰胺和磷酰氯的预形成复合物与取代的水杨醛的反应。此外，还介绍了使用这种方法合成萘皮素甲醚的新方法。
• ORGANIC COMPOSITIONS FOR REPEATEDLY ADJUSTABLE OPTICAL ELEMENTS AND SUCH ELEMENTS
  申请人：Jerome Christine

  公开号：US20140066537A1

  公开（公告）日：2014-03-06

  The present invention relates an organic liquid composition comprising a mixture of a first polymer with a linear polymeric chain having two photoactive groups as endgroup; and a second polymer with a multifunctional polymeric chain having at least three photoactive groups, that can reversibly and repeatedly crosslink to form a solid polymer network wherein said liquid composition been crosslinked by irradiation with at least one wavelength L1 and been uncrosslinked at least locally by irradiating the network with at least one other wavelength L2 in order to repeatedly adjust shape and optical properties of said composition in its crosslinked state. The composition is applicable as a starting material for intraocular lenses and for other lenses and optical elements.

  本发明涉及一种有机液体组合物，该组合物包括第一聚合物和第二聚合物。其中，第一聚合物具有具有两个光活性基团的线性聚合物链作为末端基团；第二聚合物具有至少三个光活性基团的多功能聚合物链，可以可逆地和重复地交联形成固体聚合物网络。该液体组合物通过至少一种波长L1的辐射交联，并通过至少一种其他波长L2的辐射在局部至少解交联，以重复调整其交联状态下的形状和光学性能。该组合物适用于人工晶状体和其他透镜和光学元件的起始材料。