2,4-二羟基-3-甲氧苯基乙基酮 | 63876-46-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2,4-二羟基-3-甲氧苯基乙基酮
• 中文别名: 2',4'-二羟基-3'-甲基苯丙酮
• 英文名称: 2',4'-dihydroxy-3'-methylpropiophenone
• 英文别名: 1-(2,4-dihydroxy-3-methylphenyl)propan-1-one
• CAS: 63876-46-0
• 化学式: C₁₀H₁₂O₃
• mdl: MFCD00010818
• 分子量: 180.203
• InChiKey: VSJSCDVYCXQGAX-UHFFFAOYSA-N

物化性质

• 熔点：
  124-130 °C
• 沸点：
  273.02°C (rough estimate)
• 密度：
  1.1272 (rough estimate)
• 稳定性/保质期：
  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 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：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37,S39
• 危险类别码：
  R36/37/38
• 海关编码：
  2914400090
• 储存条件：
  请将存放在密封容器中，并储存在阴凉、干燥处。储存位置须远离氧化剂。

SDS

Name:	2 4 -Dihydroxy-3 -Methylpropiophenone 98 % Material Safety Data Sheet
Synonym:	None
CAS:	63876-46-0

Section 1 - Chemical Product MSDS Name:2 4 -Dihydroxy-3 -Methylpropiophenone 98 % Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
63876-46-0	2',4'-Dihydroxy-3'-Methylpropiophenone	98%	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.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes 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. Immediately 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:
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. 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. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse.
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# 63876-46-0: 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: Powder
Color: off-white powder
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 128 - 130 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: C10H12O3
Molecular Weight: 180.08

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
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# 63876-46-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2',4'-Dihydroxy-3'-Methylpropiophenone - 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: 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 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable 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# 63876-46-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 63876-46-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 63876-46-0 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：

  2,4-二羟基-3-甲氧苯基乙基酮 在 aluminum (III) chloride 、 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以31%的产率得到2-methyl-4-propylbenzene-1,3-diol
  参考文献：
  名称：

  通过瞬时底物模拟绕过氧化脱芳香化反应中的生物催化底物限制

  摘要：

  酶氧化脱芳香化作用是从简单的芳烃生成手性分子的有效方法。一个例子是黄素依赖性单加氧酶SorrbC参与山梨素类生物合成。但是，SorbC在其酚类底物上需要一个长链酮基取代基，从而阻止了其在合成天然山梨素或紧密结构类似物之外的应用。这项工作描述了一种通过在酶氧化过程中模拟天然底物结构的酯官能团来扩大SorbC的可及产品范围的方法。

  DOI：

  10.1021/acs.orglett.9b01398
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 氢碘酸 、 乙酸酐 作用下， 生成 2,4-二羟基-3-甲氧苯基乙基酮
  参考文献：
  名称：

  Shah; Shah, Journal of the Indian Chemical Society, 1940, vol. 17, p. 32,34

  摘要：

  DOI：

文献信息

• PROCESS FOR STRAIGHTENING KERATIN FIBRES WITH A HEATING MEANS AND DENATURING AGENTS
  申请人：Philippe Michel

  公开号：US20100028280A1

  公开（公告）日：2010-02-04

  The invention relates to a process for straightening keratin fibres, comprising: (i) a step in which a straightening composition containing at least two denaturing agents is applied to the keratin fibres, (ii) a step in which the temperature of the keratin fibres is raised, using a heating means, to a temperature of between 110 and 250° C.

  该发明涉及一种直发角蛋白纤维的拉直过程，包括：(i)将至少两种变性剂含有的拉直组合物涂抹到角蛋白纤维上的步骤，(ii)使用加热装置将角蛋白纤维的温度升高至110至250°C的步骤。
• The synthesis of indan-1-ones and isocoumarins
  作者：Rachel H. Carter、Mary J. Garson、Robert A. Hill、James Staunton、David C. Sunter

  DOI：10.1039/p19810000471

  日期：——

  A flexible synthetic route leading via indan-1-ones to variously methylated and oxygenated isocoumarins is described. The indanones are prepared by alternative routes involving intramolecular Friedel–Crafts cyclisation of aryl-propionic acids or pericyclic ring closure of acrylophenones. The influence of substitution on the rate of the pericyclic reaction is assessed.

  描述了一种通过茚满-1-酮通向各种甲基化和氧化的异香豆素的灵活合成途径。茚满酮可以通过其他途径制备，包括芳基-丙酸的分子内Friedel-Crafts环化或丙烯酮的周环封闭。评估了取代对周环反应速率的影响。
• Antiatherosclerotic and antithrombotic 1-benzopyran-4-ones and
  申请人：Pharmacia & Upjohn Company

  公开号：US05703075A1

  公开（公告）日：1997-12-30

  This invention relates to compounds of Formula I ##STR1## which are useful in association with a pharmaceutical carrier as antiatherosclerotic agents. In addition, various compounds of Formula I are useful inhibitors of cell proliferation.

  这项发明涉及公式I的化合物，这些化合物在与药用载体一起作为抗动脉粥样硬化药剂时是有用的。此外，公式I的各种化合物是细胞增殖的有效抑制剂。
• ADDITIVE COMPOSITION FOR CULTURE MEDIUM, ADDITIVE COMPOUND FOR CULTURE MEDIUM, AND METHOD FOR CULTURE OF CELLS OR TISSUE USING SAME
  申请人：NISSAN CHEMICAL CORPORATION

  公开号：US20200165194A1

  公开（公告）日：2020-05-28

  The present invention provides a medium additive composition containing a compound represented by the following formula (I), or a salt thereof: wherein each symbol is as defined in the DESCRIPTION.}

  本发明提供一种含有由以下式（I）所表示的化合物或其盐的介质添加剂组合物： 其中每个符号如描述中所定义。}
• Palladium-Catalyzed Decarboxylative Asymmetric Allylic Alkylation of Enol Carbonates
  作者：Barry M. Trost、Jiayi Xu、Thomas Schmidt

  DOI：10.1021/ja9053948

  日期：2009.12.30

  extended to a variety of cyclic or acyclic disubstituted allyl groups. Our mechanistic studies reveal that, similar to the direct allylation of lithium enolates, the DAAA reaction proceeds through an "outer sphere" S(N)2 type of attack on the pi-allylpalladium complex by the enolate. An important difference between the DAAA reaction and the direct allylation of lithium enolates is that in the DAAA reaction

  钯催化的烯醇碳酸酯的脱羧不对称烯丙基烷基化 (DAAA) 作为一种高度化学、区域和对映选择性的过程，用于合成带有季或叔 α-立体中心的酮。发现手性配体 L4 在广泛的环状和非环状酮的 DAAA 中是最佳的，包括具有一个以上可烯醇化质子的简单脂肪族酮。碳酸酯的烯丙基部分已扩展为各种环状或非环状双取代烯丙基。我们的机理研究表明，类似于烯醇锂的直接烯丙基化，DAAA 反应通过烯醇对 pi-烯丙基钯配合物的“外球”S(N)2 类型的攻击进行。DAAA反应与烯醇锂直接烯丙基化的一个重要区别在于，在DAAA反应中，亲核试剂和亲电试剂是同时产生的。由于π-烯丙基钯阳离子必须作为烯醇化物的抗衡离子，烯醇化物可能以紧密离子对的形式存在。这在很大程度上防止了与不同烯醇化物之间的平衡相关的烯醇化物的常见副反应。更温和的反应条件以及更广泛的底物范围也代表了 DAAA 反应相对于预先形成的金属烯醇化物的直接烯丙基化