5333-27-7

• 常用中文名：4'-甲基-3'-硝基苯乙酮
• 常用英文名：4-Methyl-3-nitroacetophenone
• CAS号：5333-27-7
• 分子式：C₉H₉NO₃
• 分子量：179.173
• 发布时间：2018-05-22 08:00:00
• 更新时间：2024-01-09 07:44:08

名称

• 中文名: 3-硝基-4-甲基苯乙酮
• 英文名: 4-Methyl-3-Nitroacetophenone
• 中文别名: 4’-甲基-3’-硝基苯乙酮; 4'-甲基-3'-硝基苯乙酮
• 英文别名: Ethanone, 1-(4-methyl-3-nitrophenyl)-; MFCD00033858; Ethanone, 1- (4-methyl-3-nitrophenyl)-; 4′-Methyl-3′-nitroacetophenone; 4-Methyl-3-nitroacetophenone; 1-(4-Methyl-3-nitrophenyl)ethanone

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 256.4±20.0 °C at 760 mmHg
• 熔点: 57-61 °C
• 分子式: C₉H₉NO₃
• 分子量: 179.173
• 闪点: 107.7±14.6 °C
• 精确质量: 179.058243
• PSA: 62.89000
• LogP: 1.95
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.552
• 储存条件:

  避光，阴凉干燥处，密封保存

• 稳定性:

  常温常压下稳定

• 分子结构:

  分子性质数据：

  1、 摩尔折射率：47.65

  2、 摩尔体积（m³/mol）：149.0

  3、 等张比容（90.2K）：385.5

  4、 表面张力（dyne/cm）：44.7

  5、 极化率（10 ^-24cm ³）：18.89

• 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:3

  4.可旋转化学键数量:1

  5.互变异构体数量:7

  6.拓扑分子极性表面积62.9

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:221

  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

  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（ºF）：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: 3-Nitro-4-Methylacetophenone Material Safety Data Sheet Synonym: None Known CAS: 5333-27-7 Section 1 - Chemical Product MSDS Name:3-Nitro-4-Methylacetophenone Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 5333-27-7 3-Nitro-4-Methylacetophenone ca. 100 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. May cause chemical conjunctivitis. Skin: Causes skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Inhalation: Causes respiratory tract irritation. Can produce delayed pulmonary edema. Chronic: Effects may be delayed. 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. 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 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. 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. 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. 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# 5333-27-7: 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: Solid Color: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. 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: C9H9NO3 Molecular Weight: 179.18 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: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 5333-27-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Nitro-4-Methylacetophenone - 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 Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: IMO Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: 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# 5333-27-7: No information available. Canada CAS# 5333-27-7 is listed on Canada's NDSL List. CAS# 5333-27-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 5333-27-7 is listed on the TSCA inventory. 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: 2914700090

合成路线

122-00-9 ~76% 5333-27-7

文献：Kammari, Laxminarayana; Solomek, Tomas; Ngoy, Bokolombe Pitchou; Heger, Dominik; Klan, Petr Journal of the American Chemical Society, 2010 , vol. 132, # 33 p. 11431 - 11433

7697-37-2 122-00-9 ~% 5333-27-7

文献：Gazzetta Chimica Italiana, , vol. 21 I, p. 98

7664-93-9 7697-37-2 122-00-9 ~% 5333-27-7

文献：Chemische Berichte, , vol. 53, p. 81

上下游产品

上游产品  3
122-00-9 7697-37-2 7664-93-9
下游产品  10
40180-80-1 33414-49-2 96-98-0 35781-37-4
17071-24-8 22019-50-7 90792-98-6 4397-18-6
54766-66-4 62559-45-9

海关

海关编码	2914700090
中文概述	2914700090 其他酮及醌的卤化、磺化衍生物（包括硝化和亚硝化衍生物）. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 丙酮报明包装
Summary	HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%