59843-75-3

• 常用中文名：3-对-甲苯基吡唑
• 常用英文名：3-(4-Methylphenyl)-1H-pyrazole
• CAS号：59843-75-3
• 分子式：C₁₀H₁₀N₂
• 分子量：158.200
• 发布时间：2018-09-09 11:27:59
• 更新时间：2024-01-10 18:05:23

名称

• 中文名: 3-对-甲苯基吡唑
• 英文名: 5-(4-methylphenyl)-1H-pyrazole
• 中文别名: 3-(4-甲基苯基)-1H-吡唑; 5-对甲苯基-1H-吡唑
• 英文别名: MFCD00665963; 3-(4-Methylphenyl)-1H-pyrazole; 1H-Pyrazole, 3-(4-methylphenyl)-; 3-p-tolylpyrazole; 1H-Pyrazole, 5-(4-methylphenyl)-; 5-p-Tolyl-1H-pyrazole; 5-(4-Methylphenyl)-1H-pyrazole

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 343.9±11.0 °C at 760 mmHg
• 熔点: 82-86ºC
• 分子式: C₁₀H₁₀N₂
• 分子量: 158.200
• 闪点: 162.4±12.2 °C
• 精确质量: 158.084396
• PSA: 28.68000
• LogP: 2.68
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.591
• 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：48.19

  2、 摩尔体积（m³/mol）：142.5

  3、 等张比容（90.2K）：372.0

  4、 表面张力（dyne/cm）：46.4

  5、 极化率（10^-24cm³）：19.10

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.2

  2.氢键供体数量:1

  3.氢键受体数量:1

  4.可旋转化学键数量:1

  5.互变异构体数量:2

  6.拓扑分子极性表面积28.7

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:139

  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）：82-86

  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: 3-(4-Tolyl)pyrazole 99+% Material Safety Data Sheet Synonym: None CAS: 59843-75-3 Section 1 - Chemical Product MSDS Name:3-(4-Tolyl)pyrazole 99+% Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 59843-75-3 3-(4-Tolyl)pyrazole 99+ unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. 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. 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. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 59843-75-3: 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: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 82-86 C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C10H10N2 Molecular Weight: 158.20 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, excess heat. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 59843-75-3 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-(4-Tolyl)pyrazole - 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 59843-75-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 59843-75-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 59843-75-3 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
• 安全声明 (欧洲): S24/25

合成路线

903550-27-6 ~86% 59843-75-3

文献：Gerard, Anne-Laure; Bouillon, Alexandre; Mahatsekake, Clement; Collot, Valerie; Rault, Sylvain Tetrahedron Letters, 2006 , vol. 47, # 27 p. 4665 - 4669

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文献：Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , p. 1945 - 1950

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文献：Chemistry of Heterocyclic Compounds, , vol. 38, # 6 p. 668 - 676

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文献：Synthesis, , # 6/7 p. 690 - 691

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文献：Synthesis, , # 6/7 p. 690 - 691

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文献：Journal of Organic Chemistry, , vol. 70, # 19 p. 7530 - 7536

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文献：Synlett, , vol. 1997, # 8 p. 959 - 961

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