13094-50-3

• 常用中文名：1-(3-苯氧基溴)-4-硝基苯
• 常用英文名：1-(3-Bromopropoxy)-4-nitrobenzene
• CAS号：13094-50-3
• 分子式：C₉H₁₀BrNO₃
• 分子量：260.085
• 发布时间：2019-01-01 17:50:04
• 更新时间：2025-08-25 20:39:16

名称

• 中文名: 1-(3-溴丙氧基)-4-硝基苯
• 英文名: 1-(3-bromopropoxy)-4-nitrobenzene
• 中文别名: 1-(3-苯氧基溴)-4-硝基苯; 1-(Gamma-溴丙氧基)-4-硝基苯
• 英文别名: 4-(3-bromopropoxy)-nitrobenzene; 1-(3-Bromopropoxy)-4-nitrobenzene; Benzene, 1-(3-bromopropoxy)-4-nitro-; 1-bromo-3-(4-nitrophenoxy)propane; 3-(4-nitrophenoxy)propyl bromide; (3-bromo-propyl)-(4-nitro-phenyl)-ether; 1-(3-bromopropyloxy)-4-nitrobenzene; 3-Bromopropyl 4-nitrophenyl ether; (3-Brom-propyl)-(4-nitro-phenyl)-aether

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 373.3±22.0 °C at 760 mmHg
• 熔点: 56-58ºC
• 分子式: C₉H₁₀BrNO₃
• 分子量: 260.085
• 闪点: 179.6±22.3 °C
• 精确质量: 258.984406
• PSA: 55.05000
• LogP: 3.19
• 外观性状: 淡黄色粉末
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.573
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：56.47

  2、 摩尔体积（m³/mol）：171.4

  3、 等张比容（90.2K）：451.1

  4、 表面张力（3.0 dyne/cm）：47.9

  5、 极化率（0.5 10 ^-24cm ³）：22.38

• 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:4

  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:175

  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：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：56-58

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: 1-(5-Bromopropoxy)-4-nitrobenzene 97% Material Safety Data Sheet Synonym: CAS: 13094-50-3 Section 1 - Chemical Product MSDS Name:1-(5-Bromopropoxy)-4-nitrobenzene 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 13094-50-3 1-(5-Bromopropoxy)-4-nitrobenzene 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. Lachrymator (substance which increases the flow of tears). Skin: Causes skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: Causes respiratory tract irritation. 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: 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 foam, dry chemical, or carbon dioxide. 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. 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: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 13094-50-3: 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: 56 - 58 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: NO2C6H4O(CH2)3Br Molecular Weight: 260.09 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Not available. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Not available. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 13094-50-3 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-(5-Bromopropoxy)-4-nitrobenzene - 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# 13094-50-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 13094-50-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 13094-50-3 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: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): Xn: Harmful;Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 36/37/39-26-22
• 海关编码: 2909309090

合成路线

100-02-7 109-64-8 ~76% 13094-50-3

文献：Song, Hyeseung; Lee, Yun Suk; Roh, Eun Joo; Seo, Jae Hong; Oh, Kwang-Seok; Lee, Byung Ho; Han, Hogyu; Shin, Kye Jung Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 17 p. 5668 - 5674

905718-45-8 627-18-9 ~76% 13094-50-3

文献：Ghosh, Raju; Lindstedt, Erik; Jalalian, Nazli; Olofsson, Berit ChemistryOpen, 2014 , vol. 3, # 2 p. 54 - 57

66971-02-6 ~61% 13094-50-3

文献：Jin, Yi; Zhou, Zu-Yu; Tian, Wei; Yu, Qiang; Long, Ya-Qiu Bioorganic and Medicinal Chemistry Letters, 2006 , vol. 16, # 22 p. 5864 - 5869

100-02-7 109-70-6 ~% 13094-50-3 79096-54-1

文献：Synthesis, , # 11 p. 1069 - 1071

100-02-7 ~% 13094-50-3

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 16, # 22 p. 5864 - 5869

109-64-8 824-78-2 ~% 13094-50-3

文献：Journal of Pharmaceutical Sciences, , vol. 56, p. 380 - 384

1124-31-8 109-64-8 ~% 13094-50-3

文献：Journal of the Chemical Society, , p. 3298,3308

上下游产品

上游产品  8
100-02-7 109-64-8 905718-45-8 627-18-9
66971-02-6 109-70-6 824-78-2 1124-31-8
下游产品  9
18167-27-6 220822-26-4 103797-32-6 31066-21-4
343965-79-7 100800-40-6 88138-61-8 92033-81-3
92374-75-9

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%