713-65-5

• 常用中文名：1-硝基-4-(三氟甲氧基)苯
• 常用英文名：1-Nitro-4-(trifluoromethoxy)benzene
• CAS号：713-65-5
• 分子式：C₇H₄F₃NO₃
• 分子量：207.107
• 相关类别： 化学农药原药 杀虫剂中间体
• 发布时间：2018-07-12 21:51:12
• 更新时间：2024-01-03 01:34:39

• 本品用于合成杀铃脲的中间体 4-三氟甲氧基苯胺。

名称

• 中文名: 1-硝基-4-(三氟甲氧基)苯
• 英文名: 1-Nitro-4-(trifluoromethoxy)benzene
• 中文别名: 4-(三氟甲氧基)硝基苯; 4-硝基三氟甲氧基苯; 对硝基三氟甲氧基苯; 对三氟甲氧基硝基苯
• 英文别名: 1-Nitro-4-(trifluoromethoxy)benzene; 4-Nitrophenyl trifluoromethyl ether; Benzene, 1-nitro-4-(trifluoromethoxy)-; 4-(Trifluoromethoxy)nitrobenzene; MFCD00040302

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 217.4±35.0 °C at 760 mmHg
• 熔点: 15°C
• 分子式: C₇H₄F₃NO₃
• 分子量: 207.107
• 闪点: 85.3±25.9 °C
• 精确质量: 207.014328
• PSA: 55.05000
• LogP: 3.07
• 蒸汽压: 0.2±0.4 mmHg at 25°C
• 折射率: 1.476
• 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。

• 稳定性:

  远离氧化物,高温,明火。

• 分子结构:

  1、 摩尔折射率：39.93

  2、 摩尔体积（m³/mol）：141.6

  3、 等张比容（90.2K）：343.0

  4、 表面张力（dyne/cm）：34.3

  5、 介电常数：

  6、 偶极距（10 ^-24cm ³）：

  7、 极化率：15.83

• 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:6

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积55

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:205

  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：浅黄色液体。

  2. 密度（g/mL,25/4℃）：1.447

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：15

  5. 沸点（ ºC, 常压）：87 6. 沸点（ ºC,5.2kPa ）：未确定

  7. 折射率：1.467

  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：与水混溶。

MSDS

Name: 1-Nitro-4-(trifluoromethoxy)benzene 97% Material Safety Data Sheet Synonym: CAS: 713-65-5 Section 1 - Chemical Product MSDS Name:1-Nitro-4-(trifluoromethoxy)benzene 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 713-65-5 1-Nitro-4-(trifluoromethoxy)benzene 97% 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: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. 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# 713-65-5: 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: Liquid Color: colorless - pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 87 - 89 deg C @15mmHg 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: C7H4F3NO3 Molecular Weight: 207 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, reducing agents, acids, bases. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 713-65-5 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-Nitro-4-(trifluoromethoxy)benzene - 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# 713-65-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 713-65-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 713-65-5 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): S26-S36
• 海关编码: 2909309090

合成路线

1394827-04-3 ~91% 713-65-5

文献：Al-Masum, Mohammad; Welch, Rebecca L. Tetrahedron Letters, 2014 , vol. 55, # 10 p. 1726 - 1728

456-55-3 ~87% 713-65-5 1644-88-8

文献：Journal of the American Chemical Society, , vol. 109, p. 3708

上下游产品

上游产品  2
1394827-04-3 456-55-3
下游产品  2
461-82-5 22172-64-1

制备

其制备方法是将对硝基苯酚和四氯化碳用 HF 氟化，得到 4-三氟甲氧基硝基苯。
将氟化氢引入到含有对硝基苯酚和四氯化碳的弹式反应器中，在SbCl5 催化剂存在下与无水SbF3 反应，在氮气流下混合物于100℃ 搅拌反应2h，然后在150℃ 搅拌反应，即得到4-三氟甲氧基硝基苯。

海关

海关编码	2909309090
中文概述	2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物（包括亚硝化衍生物）。监管条件:无。增值税率:17.0%。退税率:9.0%。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
Summary	2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%