136678-93-8

• 常用中文名：1,3-二甲基-1H-吡唑-5-甲酰胺
• 常用英文名：1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE
• CAS号：136678-93-8
• 分子式：C₆H₉N₃O
• 分子量：139.15500
• 发布时间：2018-12-25 20:19:50
• 更新时间：2024-01-09 11:22:40

名称

• 中文名: 1,3-二甲基-1H-吡唑-5-甲酰胺
• 英文名: 1,3-Dimethyl-1H-pyrazole-5-carboxamide
• 中文别名: 1,3-二甲基-1H-吡唑-5-羧酰胺
• 英文别名: 2,5-dimethylpyrazole-3-carboxamide; MFCD00833259

物化性质

• 密度: 1.28 g/cm3
• 沸点: 288.7ºCat 760 mmHg
• 熔点: 164 °C
• 分子式: C₆H₉N₃O
• 分子量: 139.15500
• 闪点: 128.4ºC
• 精确质量: 139.07500
• PSA: 60.91000
• LogP: 0.52770
• 蒸汽压: 0.0023mmHg at 25°C
• 折射率: 1.6
• 储存条件: 室温，干燥密封
• 分子结构:

  1、 摩尔折射率：37.04

  2、 摩尔体积（cm³/mol）：108.2

  3、 等张比容（90.2K）：282.8

  4、 表面张力（dyne/cm）：46.6

  5、 极化率（10-24cm3）：14.68

• 计算化学:

  1.疏水参数计算参考值（XlogP）:-0.2

  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:1

  5.互变异构体数量:2

  6.拓扑分子极性表面积60.9

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:148

  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.熔点（760 mmHg,ºC）：164-165

MSDS

Name: 1 3-Dimethyl-1H-pyrazole-5-carboxamide 97% Material Safety Data Sheet Synonym: CAS: 136678-93-8 Section 1 - Chemical Product MSDS Name:1 3-Dimethyl-1H-pyrazole-5-carboxamide 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 136678-93-8 1,3-Dimethyl-1H-pyrazole-5-carboxamide 97% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause 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: Do not induce vomiting. Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. 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: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 136678-93-8: 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: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 164 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: C6H9N3O Molecular Weight: 139 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 136678-93-8 unlisted. LD50/LC50: Not available. Carcinogenicity: 1,3-Dimethyl-1H-pyrazole-5-carboxamide - 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 136678-93-8: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 136678-93-8 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 136678-93-8 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi
• 安全声明 (欧洲): S24/25

合成路线

5744-40-1 ~75% 136678-93-8

文献：PFIZER INC. Patent: WO2006/43145 A1, 2006 ; Location in patent: Page/Page column 91 ; WO 2006/043145 A1

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