16588-16-2

• 常用中文名：4-氯-3-硝基苯甲酸乙酯
• 常用英文名：Ethyl 4-chloro-3-nitrobenzoate
• CAS号：16588-16-2
• 分子式：C₉H₈ClNO₄
• 分子量：229.61700
• 发布时间：2018-10-02 19:43:44
• 更新时间：2024-01-02 10:54:15

名称

• 中文名: 4-氯-3-硝基苯甲酸乙酯
• 英文名: Ethyl 4-chloro-3-nitrobenzoate
• 英文别名: MFCD00219621; ethyl 4-chloro-3-nitrobenzoate

物化性质

• 密度: 1.369g/cm3
• 沸点: 326.2ºC at 760mmHg
• 熔点: 57-61 °C
• 分子式: C₉H₈ClNO₄
• 分子量: 229.61700
• 闪点: 151.1ºC
• 精确质量: 229.01400
• PSA: 72.12000
• LogP: 2.94810
• 外观性状: 淡黄色结晶粉末
• 蒸汽压: 0.000219mmHg at 25°C
• 折射率: 1.558
• 储存条件:

  常温密闭避光，通风干燥

• 稳定性:

  常温常压下稳定

  避免的物料：氧化物

• 分子结构:

  1、 摩尔折射率：54.09

  2、 摩尔体积（m³/mol）：167.6

  3、 等张比容（90.2K）：443.2

  4、 表面张力（dyne/cm）：48.8

  5、 极化率（10^-24cm³）：21.44

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积72.1

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:253

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  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：未确定

  2.密度（g/mL,25/4℃）：未确定

  3.相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）： 57-61 °C 5. 沸点（ºC,常压）： 未确定

  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：未确定

MSDS

Name: Ethyl 4-chloro-3-nitrobenzoate Material Safety Data Sheet Synonym: CAS: 16588-16-2 Section 1 - Chemical Product MSDS Name:Ethyl 4-chloro-3-nitrobenzoate Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 16588-16-2 Ethyl 4-chloro-3-nitrobenzoate unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. 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. Ingestion: Get medical aid. 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. 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. 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. Avoid generating dusty conditions. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. 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# 16588-16-2: Personal Protective Equipment Eyes: Not available. 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: Solid Color: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 53 - 55 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: Insoluble. Specific Gravity/Density: Molecular Formula: C9H8ClNO4 Molecular Weight: 229.62 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, reducing agents, acids, bases. Hazardous Decomposition Products: Hydrogen chloride, hydrogen cyanide, carbon monoxide, oxides of nitrogen, carbon dioxide, nitric acid. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 16588-16-2 unlisted. LD50/LC50: Not available. Carcinogenicity: Ethyl 4-chloro-3-nitrobenzoate - 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 No information available. IMO No information available. RID/ADR No information available. 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# 16588-16-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 16588-16-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 16588-16-2 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。

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S37/39-S26
• 海关编码: 2916399090

合成路线

96-99-1 ~99% 16588-16-2

文献：Japan Tobacco Inc. Patent: US2003/50320 A1, 2003 ; US 20030050320 A1

75-03-6 96-99-1 ~98% 16588-16-2

文献：Dainippon Sumitomo Pharma Co., Ltd. Patent: EP1726587 A1, 2006 ; Location in patent: Page/Page column 47 ;

64-17-5 96-99-1 ~99% 16588-16-2

文献：Aguirre, Gabriela; Boiani, Mariana; Cerecetto, Hugo; Gerpe, Alejandra; Gonzalez, Mercedes; Sainz, Yolanda Fernandez; Denicola, Ana; De Ocariz, Carmen Ochoa; Nogal, Juan Jose; Montero, David; Escario, Jose Antonio Archiv der Pharmazie, 2004 , vol. 337, # 5 p. 259 - 270

14719-83-6 64-17-5 ~98% 16588-16-2

文献：Stefane, Bogdan; Kocevar, Marijan; Polanc, Slovenko Synthetic Communications, 2002 , vol. 32, # 11 p. 1703 - 1707

64-17-5 38818-50-7 ~% 16588-16-2

文献：Justus Liebigs Annalen der Chemie, , vol. 222, p. 183

海关

海关编码	2916399090
中文概述	2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装
Summary	2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%