丙酸对硝基苯 | 1956-06-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 中文名称: 丙酸对硝基苯
• 中文别名: 对硝基丙酸苯酯；P-硝基苯基丙酸酯；对-硝基苯基丙酸酯
• 英文名称: 4-nitrophenyl propionate
• 英文别名: p-Nitrophenyl propionate；p-nitrophenyl propanoate；(4-nitrophenyl) propanoate
• CAS: 1956-06-5
• 化学式: C₉H₉NO₄
• mdl: MFCD00024664
• 分子量: 195.175
• InChiKey: DCQWRDUXRZSWHI-UHFFFAOYSA-N

物化性质

• 熔点：
  62-64 °C
• 沸点：
  309.7±25.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)
• 溶解度：
  氯仿（微溶）、乙酸乙酯（微溶）
• 稳定性/保质期：
  如果按照规格正确使用和存储，则不会发生分解，也没有已知的危险反应。请避免接触氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 储存条件：
  密封，在-20°C下保存

SDS

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Section 1. Chemical Product and Company Identification
4-Nitrophenyl Propionate
Common Name/
Trade Name
Manufacturer
Commercial Name(s)
Synonym
Chemical Name
Chemical Family
4-Nitrophenyl Propionate

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Section 4. First Aid Measures
Eye Contact Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at
least 15 minutes. Get medical attention if irritation occurs.
Skin Contact Wash with soap and water. Cover the irritated skin with an emollient. Get medical attention if irritation develops.
Serious Skin Contact Not available.
Inhalation If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get
medical attention.
Serious Inhalation Not available.
Ingestion Do NOT induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an
unconscious person. If large quantities of this material are swallowed, call a physician immediately. Loosen tight
clothing such as a collar, tie, belt or waistband.
Serious Ingestion Not available.

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Section 5. Fire and Explosion Data
Flammability of the Product May be combustible at high temperature.
Auto-Ignition Temperature Not available.
Flash Points Not available.
Flammable Limits Not available.
Products of Combustion These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...).
Fire Hazards in Presence of Slightly flammable to flammable in presence of heat.
Various Substances Non-flammable in presence of shocks.
Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available.
Risks of explosion of the product in presence of static discharge: Not available.
of Various Substances
SMALL FIRE: Use DRY chemical powder.
Fire Fighting Media
and Instructions LARGE FIRE: Use water spray, fog or foam. Do not use water jet.
As with most organic solids, fire is possible at elevated temperatures
Special Remarks on
Fire Hazards
Special Remarks on Explosion Not available.
Hazards

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Section 6. Accidental Release Measures
Small Spill Use appropriate tools to put the spilled solid in a convenient waste disposal container. Finish cleaning by
spreading water on the contaminated surface and dispose of according to local and regional authority
requirements.
Large Spill Use a shovel to put the material into a convenient waste disposal container. Finish cleaning by spreading water
on the contaminated surface and allow to evacuate through the sanitary system.
4-Nitrophenyl Propionate

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Section 7. Handling and Storage
Precautions Keep away from heat. Keep away from sources of ignition. Ground all equipment containing material. Do not
breathe dust. Keep away from incompatibles such as oxidizing agents.
Storage Keep container tightly closed. Keep container in a cool, well-ventilated area. Do not store above 0°C (32°F).
Freeze.

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Section 8. Exposure Controls/Personal Protection
Engineering Controls Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below
recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
airborne contaminants below the exposure limit.
Personal Protection
Safety glasses. Lab coat. Dust respirator. Be sure to use an approved/certified respirator or equivalent. Gloves.
Personal Protection in Case of Splash goggles. Full suit. Dust respirator. Boots. Gloves. A self contained breathing apparatus should be used
a Large Spill to avoid inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist
BEFORE handling this product.
Exposure Limits Not available.

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Section 9. Physical and Chemical Properties
Physical state and appearance Solid. Odor Not available.
Taste Not available.
Molecular Weight 195.17 g/mole
Color Not available.
pH (1% soln/water) Not available.
Boiling Point Not available.
Melting Point Not available.
Critical Temperature Not available.
Not available.
Specific Gravity
Vapor Pressure Not applicable.
Vapor Density Not available.
Volatility Not available.
Odor Threshold Not available.
Not available.
Water/Oil Dist. Coeff.
Ionicity (in Water) Not available.
Not available.
Dispersion Properties
Solubility Not available.

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Section 10. Stability and Reactivity Data
Stability The product is stable.
Not available.
Instability Temperature
Conditions of Instability Excess heat, incompatible materials, exposure to air or moisture over prolonged periods
Incompatibility with various Reactive with oxidizing agents.
substances
Corrosivity Not available.
4-Nitrophenyl Propionate
Special Remarks on Not available.
Reactivity
Special Remarks on Not available.
Corrosivity
Polymerization Will not occur.

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Section 11. Toxicological Information
Routes of Entry Inhalation. Ingestion.
Toxicity to Animals LD50: Not available.
LC50: Not available.
Chronic Effects on Humans Not available.
Other Toxic Effects on Slightly hazardous in case of skin contact (irritant), of ingestion, of inhalation.
Humans
Special Remarks on Not available.
Toxicity to Animals
Special Remarks on
Not available.
Chronic Effects on Humans
Special Remarks on other Acute Potential Health Effects:
Toxic Effects on Humans Skin: May cause skin irritation.
Eyes: May cause eye irritation.
Inhalation: May cause respiratory tract irritation.
Ingestion: May be harmful if swallowed. May cause nausea, vomiting, headache, dizziness tiredness.
Chronic Potential Health Effects:
Skin: Prolonged or repeated skin contact may cause dermatitis, an allergic skin reaction.
Inhalation and Ingestion: Prolonged or repeated overexposure may cause nausea, vomiting. Higher exposure
may also cause unconciousness.

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Section 12. Ecological Information
Ecotoxicity Not available.
Not available.
BOD5 and COD
Possibly hazardous short term degradation products are not likely. However, long term degradation products may
Products of Biodegradation
arise.
Toxicity of the Products The product itself and its products of degradation are not toxic.
of Biodegradation
Not available.
Special Remarks on the
Products of Biodegradation

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Section 13. Disposal Considerations
Waste Disposal Waste must be disposed of in accordance with federal, state and local environmental
control regulations.
4-Nitrophenyl Propionate

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Section 14. Transport Information
DOT Classification Not a DOT controlled material (United States).
Identification Not applicable.
Not applicable.
Special Provisions for
Transport
DOT (Pictograms)

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Section 15. Other Regulatory Information and Pictograms
No products were found.
Federal and State
Regulations
California California prop. 65: This product contains the following ingredients for which the State of California has found
to cause cancer which would require a warning under the statute: No products were found.
Proposition 65
Warnings
California prop. 65: This product contains the following ingredients for which the State of California has found
to cause birth defects which would require a warning under the statute: No products were found.
Other Regulations EINECS: This product is on the European Inventory of Existing Commercial Chemical Substances.
Other Classifications WHMIS (Canada) Not controlled under WHMIS (Canada).
DSCL (EEC) This product is not classified according Not applicable.
to the EU regulations.
Health Hazard
HMIS (U.S.A.) 1 National Fire Protection
1 Flammability
1 Association (U.S.A.)
Fire Hazard
1 0 Reactivity
Health
Reactivity
0
Specific hazard
Personal Protection
E
WHMIS (Canada)
(Pictograms)
DSCL (Europe)
(Pictograms)
TDG (Canada)
(Pictograms)
ADR (Europe)
(Pictograms)
4-Nitrophenyl Propionate
Protective Equipment
Gloves.
Lab coat.
Dust respirator. Be sure to use an
approved/certified respirator or
equivalent.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  丙酸对硝基苯 在 esterase from Thermogutta terrifontis L₂₅₁A mutant 作用下， 以 aq. buffer 为溶剂， 生成 对硝基苯酚
  参考文献：
  名称：

  浮游植物新物种嗜热菌的嗜热酯酶的结构研究

  摘要：

  Thermogutta terrifontis酯酶（t检验），羧基酯酶在小说识别嗜热细菌T. terrifontis从门浮霉菌门，已被克隆并在过表达大肠杆菌。该酶已进行了生化鉴定，并显示出对小的对硝基苯基（p NP）羧酸酯的活性，对p NP-丙酸酯具有最佳活性。在80°C孵育1小时后，该酶保留了95％的活性。天然TtEst的晶体结构及其与底物类似物d的配合物苹果酸和乙酸产物已被测定为高分辨率。结合的配体允许鉴定酶活性位点中的羧基和醇结合口袋。TtEst与结构相关的酶的比较提供了洞悉如何基于其活性位点口袋中氨基酸残基的性质合理化其催化活性的差异。突变酶L37A和L251A的构建可将TtEst的底物范围扩展至较大的丁酸酯和戊酸酯p NP-酯。这些突变酶还显示出对乙酸和丙酸酯p的活性显着增加。NP酯。确定了L37A突变体的晶体结构，其中丁酸酯产物结合在活性位点的羧基囊中。突变体结构显示了与底物羧基结合的口袋的膨胀，这与观察到的对p

  DOI：

  10.1111/febs.13326
• 作为产物：
  描述：

  4-硝基苯基氯乙酸乙酯 在 盐酸 、 三乙胺 、 lithium chloride 作用下， 以 水 、 乙腈 、 苯 为溶剂， 生成 丙酸对硝基苯
  参考文献：
  名称：

  Furukawa, Naomichi; Iida, Keiko; Kawai, Tsutomu, Phosphorus and Sulfur and the Related Elements, 1984, vol. 19, p. 239 - 254

  摘要：

  DOI：

文献信息

• Fluoroboric acid adsorbed on silica gel as a new and efficient catalyst for acylation of phenols, thiols, alcohols, and amines
  作者：Asit K. Chakraborti、Rajesh Gulhane

  DOI：10.1016/s0040-4039(03)00683-x

  日期：2003.4

  Fluoroboric acid supported on silica gel efficiently catalyzes acylation of structurally diverse phenols, alcohols, thiols, and amines under solvent free conditions. Acid-sensitive alcohols are smoothly acylated without competitive side reactions.

  负载在硅胶上的氟硼酸可在无溶剂条件下有效催化结构多样的酚，醇，硫醇和胺的酰化反应。对酸敏感的醇被平滑酰化而没有竞争性副反应。
• Erbium(III) Triflate as an Extremely Active Acylation Catalyst
  作者：Antonio Procopio、Renato Dalpozzo、Antonio De?Nino、Loredana Maiuolo、Beatrice Russo、Giovanni Sindona

  DOI：10.1002/adsc.200404132

  日期：2004.10

  Erbium(III) triflate is a powerful catalyst for the acylation of alcohols and phenols. The reaction works well for a large variety of simple and functionalized substrates by using different kinds of acidic anhydrides Ac2O, (EtCO)2O, [(CH3)3CO]2O, Bz2O, and (CF3CO)2O} without isomerisation of chiral centres. Moreover, the catalyst can be easily recycled and reused without significant loss of activity

  三氟甲磺酸（（III）是醇和苯酚酰化的有力催化剂。通过使用不同种类的酸酐Ac 2 O，（EtCO）2 O，[（CH 3）3 CO] 2 O，Bz 2 O，和（CF 3 CO）2 O}，而没有手性中心的异构化。而且，该催化剂可以容易地再循环和再利用而没有明显的活性损失。
• Erbium(III) Chloride: a Very Active Acylation Catalyst
  作者：Renato Dalpozzo、Antonio De Nino、Loredana Maiuolo、Manuela Oliverio、Antonio Procopio、Beatrice Russo、Amedeo Tocci

  DOI：10.1071/ch06346

  日期：——

  Erbium(iii) chloride is a powerful catalyst for the acylation of alcohols and phenols. The reaction works well for a large variety of simple and functionalized substrates by using different kinds of acidic anhydrides (Ac2O, (EtCO)2O, (PriCO)2O, (ButCO)2O, and (CF3CO)2), without isomerization of chiral centres. Moreover, the catalyst can be easily recycled and reused without significant loss of activity

  氯化铒（iii）是醇和酚酰化的强效催化剂。通过使用不同种类的酸酐（Ac2O、(EtCO)2O、(PriCO)2O、(ButCO)2O 和 (CF3CO)2），该反应适用于多种简单和功能化的底物，且没有手性中心的异构化. 此外，催化剂可以很容易地回收和再利用，而不会显着降低活性。
• [EN] PEPTIDIC THROMBIN INHIBITOR COMPOUND<br/>[FR] COMPOSE PEPTIDIQUE INHIBITEUR DE LA THROMBINE
  申请人：LG LIFE SCIENCES LTD

  公开号：WO2004002985A1

  公开（公告）日：2004-01-08

  The present invention relates to a novel thrombin inhibitor compound which has a good inhibitory effect against thrombosis and can be orally administered, a process for preparing the same, and to a composition for the therapeutic and/or prophylactic treatment of various diseases associated with thrombin inhibition mechanism, which comprises the same as an active ingredient.

  本发明涉及一种新颖的凝血酶抑制剂化合物，它对血栓具有很好的抑制作用，可以口服给药，其制备方法，以及包含该化合物作为活性成分的用于治疗和/或预防与凝血酶抑制机制相关联的各种疾病的组合物。
• Zn(ClO4)2·6H2O as a Powerful Catalyst for a Practical Acylation of Alcohols with Acid Anhydrides
  作者：Giuseppe Bartoli、Marcella Bosco、Renato Dalpozzo、Enrico Marcantoni、Massimo Massaccesi、Letizia Sambri

  DOI：10.1002/ejoc.200300458

  日期：2003.12

  new protocol for the acylation of alcohols with anhydrides in the presence of Zn(ClO4)2·6H2O as the catalyst is reported. The activity of Zn(ClO4)2·6H2O has been proven to be superior to that exerted by dry Mg(ClO4)2 and by metal triflates. Its efficiency allows reactions between poorly reactive substrates, such as sterically hindered tertiary alcohols and aromatic anhydrides. All of the reactions

  报道了一种在 Zn(ClO4)2·6H2O 作为催化剂的情况下用酸酐酰化醇的新方案。已证明 Zn(ClO4)2·6H2O 的活性优于干燥的 Mg(ClO4)2 和金属三氟甲磺酸盐。其效率允许反应性较差的底物（例如位阻叔醇和芳香酸酐）之间发生反应。所有反应均以1:1.05的醇/酸酐比进行。从实用和经济的角度来看，这些条件非常方便，因为它们避免了试剂的浪费并允许简单的后处理程序。Zn(ClO4)2·6H2O 的催化作用对酸酐的活化非常特殊，以至于在酯化过程中对酸敏感的官能团和起始材料的立体化学构型保持不变。在所有情况下，酰化产物都是以纯形式定量获得的。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)