108-96-3

• 常用中文名：吡啶酮
• 常用英文名：4(1H)-Pyridinone
• CAS号：108-96-3
• 分子式：C₅H₅NO
• 分子量：95.099
• 相关类别： 分析化学 分析试剂 常用分析试剂
• 发布时间：2018-02-05 08:00:00
• 更新时间：2024-01-04 17:50:00
• 用于合成利尿药物托拉塞米或其他药物中间体。 

名称

• 中文名: 吡咯烷二硫代甲酸铵
• 英文名: 4-hydroxypyridine
• 中文别名: 吡啶酮
• 英文别名: 4(1H)-pyridinone; pyrid-4-one; 4HPY; 1,4-DIHYDRO-4-PYRIDINONE; G-PYRIDONE; 4-Hydroxypyridine; 4(1H)-pyridone; pyridin-4-one; 4-HDROXYPYRIDINE; EINECS 210-958-3; 4-(1H)-PYRIDONE; 4-PYRIDINONE; pyridin-4-ol; Hydroxypyridine,4; MFCD00040458; 4-oxo-1,4-dihydropyridine; 4-(1H)-Pyridone, , pract; Pyridin-4(1H)-one; 4-PYRIDOL; 4-pyridone; 4-Pyridinol; 1,4-DIHYDRO-4-PYRIDINONE FOR SYNTHESIS

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 380.6±0.0 °C at 760 mmHg
• 熔点: 150-151 °C(lit.)
• 分子式: C₅H₅NO
• 分子量: 95.099
• 闪点: 182.3±20.4 °C
• 精确质量: 95.037117
• PSA: 32.86000
• LogP: -1.30
• 外观性状: 米色粉末
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.560
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。

• 稳定性:

  常温常压下稳定，避免与不相容材料接触。

  与强氧化剂反应。
• 分子结构:

  1、摩尔折射率：25.74

  2、摩尔体积（cm³/mol）：85.5

  3、等张比容（90.2K）：209.2

  4、表面张力（dyne/cm）：35.7

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：10.2

  7、单一同位素质量：95.037114 Da

  8、标称质量：95 Da

  9、平均质量：95.0993 Da

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：-1.3

  2、 氢键供体数量：1

  3、 氢键受体数量：2

  4、 可旋转化学键数量：0

  5、 互变异构体数量：3

  6、 拓扑分子极性表面积（TPSA）：29.1

  7、 重原子数量：7

  8、 表面电荷：0

  9、 复杂度：121

  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：米色粉末

  2. 密度（g/mL,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：140-147

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,12mmHg）：230-235

  7. 折射率(n20/D)：未确定

  8. 闪点（ºC）：221

  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（mmHg,26.5ºC）：未确定

  12. 饱和蒸气压（kPa,83-85ºC）：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: 4-(1H)-Pyridone (Pract) 97% (UV-VIS) Material Safety Data Sheet Synonym: CAS: 108-96-3 Section 1 - Chemical Product MSDS Name:4-(1H)-Pyridone (Pract) 97% (UV-VIS) Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 108-96-3 4-(1H)-Pyridone 97 203-633-2 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. The toxicological properties of this material have not been fully investigated. Skin: May cause skin irritation. The toxicological properties of this material have not been fully investigated. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. 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 immediately. 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: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately. 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. Remove contaminated clothing and wash before reuse. 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# 108-96-3: 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: 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: Powder Color: beige Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 140 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: C5H5NO Molecular Weight: 95.10 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Irritating and toxic fumes and gases. Hazardous Polymerization: Not available. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 108-96-3 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-(1H)-Pyridone - 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# 108-96-3: No information available. Canada CAS# 108-96-3 is listed on Canada's NDSL List. CAS# 108-96-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 108-96-3 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

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: UU7701450

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