5591-70-8

• 常用中文名：3-氨基-4-苯基-1H-吡唑
• 常用英文名：4-PHENYL-1H-PYRAZOL-3-AMINE
• CAS号：5591-70-8
• 分子式：C₉H₉N₃
• 分子量：159.18800
• 发布时间：2018-03-18 08:00:00
• 更新时间：2024-01-10 09:44:10
• 下载msds

名称

• 中文名: 3-氨基-4-苯基-1H-吡唑
• 英文名: 4-phenyl-1h-pyrazol-3-ylamine
• 中文别名: 3-氨基-4-苯基吡唑
• 英文别名: skf1572; 4-Phenylpyrazol-3-amine; 3(or5)-amino-4-phenyl-pyrazol; 4-Phenyl-1H-pyrazol-3-amine; 4-(4-nitrophenyl)-1H-pyrazol-3-amine; USAF EL-34; 3-AMINO-4-PHENYLPYRAZOLE; 3(5)-amino-4-phenyl-1H-pyrazole; 3-amino-4-phenyl-1H-pyrazol; 3-AMINO-4-PHENYL-1H-PYRAZOLE; 5-Amino-4-phenyl-1H-pyrazole; 4-phenyl-1h-pyrazol-4-amin; 3-amino-4-phenyl-pyrazol

物化性质

• 密度: 1.238g/cm3
• 沸点: 394.4ºC at 760mmHg
• 熔点: 170-173 ℃
• 分子式: C₉H₉N₃
• 分子量: 159.18800
• 闪点: 220.9ºC
• 精确质量: 159.08000
• PSA: 54.70000
• LogP: 2.24010
• 外观性状: 白色至浅黄色至黄色粉末或水晶
• 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:

  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 ^-24cm ³）：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（TPSA）：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）：未确定

  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

Material Safety Data Sheet Section1. Identification of the substance Product Name: 3-Amino-4-phenyl-1h-pyrazole Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H302:Harmful if swallowed H315:Causes skin irritation H319:Causes serious eye irritation H335:May cause respiratory irritation P261:Avoid breathing dust/fume/gas/mist/vapours/spray P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing Section3. Composition/information on ingredients. Ingredient name:3-Amino-4-phenyl-1h-pyrazole CAS number:5591-70-8 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes. If irritation persists, seek medical attention. Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Storage:Store in closed vessels, refrigerated. Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Appearance:Not specified No data Boiling point: Melting point:No data Flash point:No data Density:No data Molecular formula: C9H9N3 Molecular weight: 159.2 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 急性毒性： 1.大鼠口服最低剂量LDLo：400mg/kg，毒性作用的描述没有报告除此以外的其他致死剂量值。 2. 大鼠静脉LD50：180mg/kg，行为会改变睡眠时间（包括对变化的反射），会有嗜睡的行为（普通抑郁行为）以及肌肉无力的行为。 3.大鼠腹膜LD50：200 mg/kg，毒性作用的描述没有报告除此以外的其他致死剂量值。 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 CHEMICAL IDENTIFICATION RTECS NUMBER : UQ6104000 CHEMICAL NAME : Pyrazole, 3-amino-4-phenyl- CAS REGISTRY NUMBER : 5591-70-8 LAST UPDATED : 199803 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C9-H9-N3 MOLECULAR WEIGHT : 159.21 WISWESSER LINE NOTATION : T5MNJ CZ DR HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 400 mg/kg TOXIC EFFECTS : Behavioral - altered sleep time (including change in righting reflex) Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 7,259,1964 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 200 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302-H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 危害码 (欧洲): C
• 风险声明 (欧洲): 22-36/37/38
• 危险品运输编码: NONH for all modes of transport

合成路线

18226-53-4 ~67% 5591-70-8

文献：Anwar, Hany Fakhry; Fleita, Daisy Hanna; Kolshorn, Heinz; Meier, Herbert; Elnagdi, Mohamed Hilmy Arkivoc, 2006 , vol. 2006, # 15 p. 133 - 141

5841-70-3 ~% 5591-70-8

文献：US4824834 A1, ;

57488-21-8 ~95% 5591-70-8

文献：Salaheldin, Abdellatif M.; Alphy, Maryana K. Journal of Heterocyclic Chemistry, 2008 , vol. 45, # 2 p. 307 - 310

70205-70-8 ~66% 5591-70-8

文献：Velankar, Avdhoot D.; Quintini, Gianluca; Prabhu, Arati; Weber, Alexander; Hunaeus, Gundula; Voland, Britta; Wuest, Monika; Orjeda, Christian; Harel, Dipak; Varghese, Shaji; Gore, Vikas; Patil, Meenal; Gayke, Deepak; Herdemann, Matthias; Heit, Isabelle; Zaliani, Andrea Bioorganic and Medicinal Chemistry, 2010 , vol. 18, # 12 p. 4547 - 4559

22332-57-6 ~64% 5591-70-8

文献：Ege, Guenter; Franz, Hermann Journal of Heterocyclic Chemistry, 1982 , vol. 19, p. 1267 - 1273

613-90-1 ~% 57999-06-1 5591-70-8

文献：Russian Journal of Organic Chemistry, , vol. 48, # 8 p. 1111 - 1120 Zh. Org. Khim., , vol. 48, # 8 p. 1113 - 1121,9

1823-91-2 ~% 5591-70-8

文献：Chemistry Letters, , vol. 42, # 1 p. 40 - 42

上下游产品

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