827-41-8

• 常用中文名：3-苯基-1H-吡唑-5-胺
• 常用英文名：5-phenyl-1H-pyrazol-3-amine
• CAS号：827-41-8
• 分子式：C₉H₉N₃
• 分子量：159.18800
• 发布时间：2018-09-09 15:55:01
• 更新时间：2024-01-04 16:31:38

名称

• 中文名: 3-苯基-1H-吡唑-5-胺
• 英文名: 5-amino-3-phenylpyrazole
• 中文别名: 5-苯基-1H-吡唑-3-基胺
• 英文别名: 5-phenyl-1-pyrazol-3-amine; 3-AMino-5-phenyl-2H-pyrazole; 3-PHENYL-1H-PYRAZOL-5-YLAMINE; 3-phenyl-5-amino-pyrazole; 5(3)-amino-3(5)-phenyl-1H-pyrazole; 5-Amino-3-phenyl-1H-pyrazole; 3-PHENYL-1H-PYRAZOL-5-AMINE; 3-(5)-phenyl-5-(3)-aminopyrazole; MFCD00191749; 5-phenyl-2H-pyrazole-3-yl-amine; 3-Phenyl-5-pyrazolamine; 3(5)-Amino-5(3)-phenylpyrazole; BUTTPARK 309-86

物化性质

• 熔点: 124-127 °C(lit.)
• 分子式: C₉H₉N₃
• 分子量: 159.18800
• 精确质量: 159.08000
• PSA: 54.70000
• LogP: 2.24010
• 储存条件:

  保持容器密封，储存在阴凉，干燥的地方

• 稳定性:

  常温常压下稳定，避免氧化剂接触

• 分子结构:

  1、摩尔折射率：47.60

  2、摩尔体积（m3/mol）：128.5

  3、等张比容（90.2K）：360.2

  4、表面张力（dyne/cm）：61.6

  5、极化率（10-24cm3）：18.87

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.5

  2.氢键供体数量:2

  3.氢键受体数量:2

  4.可旋转化学键数量:1

  5.互变异构体数量:5

  6.拓扑分子极性表面积54.7

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:143

  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）：124-127°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: 3-Phenyl-1H-pyrazol-5-amine 97% Material Safety Data Sheet Synonym: CAS: 827-41-8 Section 1 - Chemical Product MSDS Name:3-Phenyl-1H-pyrazol-5-amine 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 827-41-8 3-Phenyl-1H-pyrazol-5-amine 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: 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: 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# 827-41-8: 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: off-white - brown Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 117 - 121 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: C9H9N3 Molecular Weight: 159 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, acid chlorides. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 827-41-8 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Phenyl-1H-pyrazol-5-amine - 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# 827-41-8: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 827-41-8 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 827-41-8 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: 对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，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
• WGK德国: 3
• RTECS号: UQ6109000
• 海关编码: 2933199090

合成路线

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海关

海关编码	2933199090
中文概述	2933199090. 其他结构上有非稠合吡唑环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%