1-(4-硝基苯基)-3-乙氧基-5-吡唑酮 | 4105-90-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-(4-硝基苯基)-3-乙氧基-5-吡唑酮
• 中文别名: 1-(对硝基苯基)-3-乙氧基-5-吡唑酮
• 英文名称: 5-ethoxy-2-(4-nitro-phenyl)-1,2-dihydro-pyrazol-3-one
• 英文别名: 5-ethoxy-2,4-dihydro-2-(4-nitrophenyl)-3H-pyrazol-3-one；1-(4-nitrophenyl)-3-ethoxy-2-pyrazolin-5-one；3-ethoxy-1-(4-nitrophenyl)-pyrazolin-5-one；1-(4-Nitrophenyl)-3-ethoxy-5-pyrazolon；3H-Pyrazol-3-one, 5-ethoxy-2,4-dihydro-2-(4-nitrophenyl)-；5-ethoxy-2-(4-nitrophenyl)-4H-pyrazol-3-one
• CAS: 4105-90-2
• 化学式: C₁₁H₁₁N₃O₄
• mdl: MFCD00143123
• 分子量: 249.226
• InChiKey: XWXGLGWXBJDMPT-UHFFFAOYSA-N

物化性质

• 熔点：
  142 °C
• 沸点：
  392.32°C (rough estimate)
• 密度：
  1.3245 (rough estimate)
• 稳定性/保质期：
  在常温常压下稳定，应避免与氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  87.7
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2933199090

SDS

Name:	3-Ethoxy-1-(4-Nitrophenyl)-2-Pyrazolin- 5-One 98% (UV-Vis) Material Safety Data Sheet
Synonym:	None
CAS:	4105-90-2

Section 1 - Chemical Product MSDS Name:3-Ethoxy-1-(4-Nitrophenyl)-2-Pyrazolin- 5-One 98% (UV-Vis) Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4105-90-2	3h-pyrazol-3-one,5-ethoxy-2,4-dihydro-	98	223-882-0

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. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
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. Keep refrigerated. (Store below 4C/39F.)

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4105-90-2: 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:
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: white to off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 142 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: C11H11N3O4
Molecular Weight: 249.23

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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:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4105-90-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3h-pyrazol-3-one,5-ethoxy-2,4-dihydro-2-(4-nitrophenyl)- - 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# 4105-90-2: No information available.
Canada
CAS# 4105-90-2 is listed on Canada's NDSL List.
CAS# 4105-90-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4105-90-2 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

化学性质：黄色粉末

反应信息

• 作为反应物：
  描述：

  1-(4-硝基苯基)-3-乙氧基-5-吡唑酮 在 硫酸 、 双氧水 作用下， 以 乙醚 为溶剂， 生成 7-Ethoxy-2,2-dimethyl-5-(4-nitro-phenyl)-1-oxa-5,6-diaza-spiro[2.4]hept-6-en-4-one
  参考文献：
  名称：

  Kirschke, Klaus; Schmitz, Ernst, Journal fur praktische Chemie (Leipzig 1954), 1985, vol. 327, # 1, p. 35 - 44

  摘要：

  DOI：
• 作为产物：
  描述：

  3,3-二乙氧基丙烯酸乙酯 、 4-硝基苯肼 在 sodium 作用下， 以 乙醇 为溶剂， 生成 1-(4-硝基苯基)-3-乙氧基-5-吡唑酮
  参考文献：
  名称：

  Herbicidal compositions based on substituted pyrazolin-5-one derivatives

  摘要：

  本发明涉及使用部分已知的式(I)的取代吡唑啉-5-酮衍生物作为除草剂和杀菌剂，以及新的取代吡唑啉-5-酮衍生物和其制备方法。

  公开号：

  US04909827A1

文献信息

• Plasminogen Activator Inhibitor-1 Inhibitor
  申请人：Muto Susumu

  公开号：US20070276011A1

  公开（公告）日：2007-11-29

  A medicament having inhibitory activity against plasminogen activator inhibitor-1, which comprises as an active ingredient a compound represented by the following general formula (I) or a salt thereof: wherein R 1 and R 2 represents an aromatic group which may be substituted, W represents a group selected from the following connecting group W-1: (wherein a bond at the left end binds to the carbon atom and a bond at the right end binds to the nitrogen atom, X represents sulfur atom or NH, Y represents oxygen atom or sulfur atom, R 3 represents a hydrocarbon group, hydroxy group, or carboxy group), Z represents a single bond or a connecting group wherein a number of atoms in a main chain is 1 to 3.

  一种具有抑制纤溶酶原激活物抑制剂-1活性的药物，其包含以下通式（I）或其盐作为活性成分的化合物：其中R1和R2代表可以被取代的芳香基团，W代表以下连接基团之一：（其中左端的键结合到碳原子，右端的键结合到氮原子，X代表硫原子或NH，Y代表氧原子或硫原子，R3代表烃基团，羟基或羧基），Z代表单键或连接基团，其中主链中的原子数为1到3。
• PLASMINOGEN ACTIVATOR INHIBITOR-1 INHIBITOR
  申请人：Institute of Medicinal Molecular Design, Inc.

  公开号：EP1666469A1

  公开（公告）日：2006-06-07

  A medicament having inhibitory activity against plasminogen activator inhibitor-1, which comprises as an active ingredient a compound represented by the following general formula (I) or a salt thereof: wherein R1 and R2 represents an aromatic group which may be substituted, W represents a group selected from the following connecting group W-1: (wherein a bond at the left end binds to the carbon atom and a bond at the right end binds to the nitrogen atom, X represents sulfur atom or NH, Y represents oxygen atom or sulfur atom, R3 represents a hydrocarbon group, hydroxy group, or carboxy group), Z represents a single bond or a connecting group wherein a number of atoms in a main chain is 1 to 3.

  一种对纤溶酶原激活物抑制剂-1 具有抑制活性的药物，其活性成分包括下式（I）所代表的化合物或其盐： 其中 R1 和 R2 代表可被取代的芳香基团、 W 代表选自下列连接基 W-1 的基团： (其中左端的键与碳原子结合，右端的键与氮原子结合、 X 代表硫原子或 NH Y 代表氧原子或硫原子、 R3 代表烃基、羟基或羧基）、 Z 代表单键或连接基团，其中主链中的原子数为 1 至 3。
• EP1666469
  申请人：——

  公开号：——

  公开（公告）日：——
• Kirschke, Klaus; Huebner, Petra; Lutze, Gerhard, Liebigs Annalen der Chemie, 1994, # 2, p. 159 - 166
  作者：Kirschke, Klaus、Huebner, Petra、Lutze, Gerhard、Gruendemann, Egon、Ramm, Matthias

  DOI：——

  日期：——
• KIRSCHKE, K.;SCHMITZ, E., J. PRAKT. CHEM., 1985, 327, N 1, 35-44
  作者：KIRSCHKE, K.、SCHMITZ, E.

  DOI：——

  日期：——