79328-69-1

• 常用中文名：4-硝基苯基氯醋酸酯
• 常用英文名：4-nitrophenyl chloroacetate
• CAS号：79328-69-1
• 分子式：C₂₁H₃₄O₃
• 分子量：334.49300
• 发布时间：2018-06-26 19:21:06
• 更新时间：2024-01-14 10:49:20

名称

• 中文名: 4-硝基苯基氯醋酸酯
• 英文名: 4-nitrophenyl chloroacetate
• 英文别名: oct-3-ynal-diethylacetal; TRANS-3-OCTENOIC ACID; Oct-3-in-2-on-(2,4-dinitro-phenylhydrazon); Oct-3-en-saeure; 1,1-Diaethoxy-oct-3-in; Oct-2-en-saeure; 3-Octenoic acid,tech.; 1,1-diethoxy-oct-3-yne; Oct-3-inal-diaethylacetal; Octenoicacid; Octin-(3)-on-(2)-2.4-dinitro-phenylhydrazon; oct-3-yn-2-one-(2,4-dinitro-phenylhydrazone); MFCD00024662; Octen-(3)-saeure

物化性质

• 熔点: 93-95ºC
• 分子式: C₂₁H₃₄O₃
• 分子量: 334.49300
• 精确质量: 334.25100
• PSA: 57.53000
• LogP: 3.56600
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。避免湿气，远离热。

• 稳定性:

  远离强氧化剂，强还原剂，强酸，水，高温，热，明火和湿气。

• 分子结构:

  1、 摩尔折射率：48.98

  2、 摩尔体积（m³/mol）：150.2

  3、 等张比容（90.2K）：402.7

  4、 表面张力（dyne/cm）：51.5

  5、 介电常数：

  6、 偶极距（10 ^-24cm ³）：

  7、 极化率：19.42

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.6

  2.氢键供体数量:2

  3.氢键受体数量:3

  4.可旋转化学键数量:1

  5.互变异构体数量:3

  6.拓扑分子极性表面积57.5

  7.重原子数量:24

  8.表面电荷:0

  9.复杂度:531

  10.同位素原子数量:0

  11.确定原子立构中心数量:9

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：黄色固体。

  2. 密度（g/mL,25/4℃）：

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：93-95

  5. 沸点（ºC,常压）：

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：不溶于水。

MSDS

Name: 4-Nitrophenyl chloroacetate Material Safety Data Sheet Synonym: None Known CAS: 79328-69-1 Section 1 - Chemical Product MSDS Name:4-Nitrophenyl chloroacetate Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 79328-69-1 4-Nitrophenyl chloroacetate ca. 100 unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.Moisture sensitive.Lachrymator (substance which increases the flow of tears). Potential Health Effects Eye: Produces irritation, characterized by a burning sensation, redness, tearing, inflammation, and possible corneal injury. Lachrymator (substance which increases the flow of tears). May cause chemical conjunctivitis. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Can produce delayed pulmonary edema. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Do NOT allow victim to rub eyes or keep eyes closed. 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. Wash mouth out with 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. Do NOT use mouth-to-mouth resuscitation. Notes to Physician: Treat symptomatically and supportively. 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 foam, dry chemical, or carbon dioxide. Do NOT get water inside containers. 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. Section 7 - HANDLING and STORAGE Handling: Minimize dust generation and accumulation. Contents may develop pressure upon prolonged storage. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse. Use caution when opening. Keep from contact with moist air and steam. Storage: Store in a tightly closed container. Store in a dry area. Keep refrigerated. (Store below 4C/39F.) Store protected from moisture. 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# 79328-69-1: 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Crystalline powder Color: white - light yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 73 - 75 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: C8H6ClNO4 Molecular Weight: 215.59 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Moisture sensitive. Conditions to Avoid: Dust generation, moisture, exposure to moist air or water. Incompatibilities with Other Materials: Acids, strong bases, moisture. Hazardous Decomposition Products: Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 79328-69-1 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-Nitrophenyl chloroacetate - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. 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. 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 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 79328-69-1: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 79328-69-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 79328-69-1 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

合成路线

693-02-7 2032-35-1 ~% 79328-69-1

文献：Savoia, Diego; Tagliavini, Emilio; Trombini, Claudio; Umani-Ronchi, Achille Journal of Organic Chemistry, 1981 , vol. 46, p. 5344 - 5348

17689-03-1 2032-35-1 ~% 79328-69-1

文献：Durand; Piaux Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1959 , vol. 248, p. 560,562

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