4928-87-4

• 常用中文名：1H-1,2,4-三氮唑-3-羧酸
• 常用英文名：1H-1,2,4-Triazole-3-carboxylic acid
• CAS号：4928-87-4
• 分子式：C₃H₃N₃O₂
• 分子量：113.075
• 发布时间：2018-12-09 12:00:02
• 更新时间：2024-01-02 18:02:19

名称

• 中文名: 1H-1,2,4-三氮唑-3-羧酸
• 英文名: 1H-[1,2,4]Triazole-3-carboxylic acid
• 中文别名: 1H-1,2,4-三唑-3-羧基 酸; 1,2,4-三唑-3-羧酸; 1,2,4-三氮唑-3-羧酸
• 英文别名: 1H-1,2,4-triazole-5-carboxylic acid; 1,2,4-Triazole-3-carboxylic acid; MFCD00186418; 4H-1,2,4-Triazole-3-carboxylic acid; 1H-1,2,4-Triazole-3-carboxylic acid; Ribavirin Impurity 3

物化性质

• 密度: 1.7±0.1 g/cm3
• 沸点: 444.6±28.0 °C at 760 mmHg
• 熔点: 132-136ºC
• 分子式: C₃H₃N₃O₂
• 分子量: 113.075
• 闪点: 222.7±24.0 °C
• 精确质量: 113.022530
• PSA: 78.87000
• LogP: -1.24
• 外观性状: 淡黄色结晶粉末
• 蒸汽压: 0.0±1.1 mmHg at 25°C
• 折射率: 1.632
• 储存条件: 室温，干燥
• 计算化学:

  1.疏水参数计算参考值（XlogP）:-0.2

  2.氢键供体数量:2

  3.氢键受体数量:4

  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:78.9

  7.重原子数量:8

  8.表面电荷:0

  9.复杂度:105

  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

MSDS

Name: Methyl 1 2 4-Triazole-3-Carboxylate 95% (Titr.) Material Safety Data Sheet Synonym: None CAS: 4928-87-4 Section 1 - Chemical Product MSDS Name:Methyl 1 2 4-Triazole-3-Carboxylate 95% (Titr.) Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 4928-87-4 Methyl 1,2,4-Triazole-3-Carboxylate 95 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 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 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: Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. 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# 4928-87-4: 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: Solid Color: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 133.00 - 144.00 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: N/A Explosion Limits, upper: N/A Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C3H3N3O2 Molecular Weight: 113.08 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Irritating and toxic fumes and gases, carbon dioxide, calcium oxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 4928-87-4 unlisted. LD50/LC50: Not available. Carcinogenicity: Methyl 1,2,4-Triazole-3-Carboxylate - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Other No information available. 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# 4928-87-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 4928-87-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4928-87-4 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:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37
• WGK德国: 3
• 海关编码: 2933990090

合成路线

3641-13-2 ~98% 4928-87-4

文献：SHIONOGI and CO., LTD. Patent: EP1186599 A1, 2002 ; Location in patent: Page 22 ;

274-80-6 ~% 4928-87-4

文献：Tono-oka, Shuichi; Azuma, Ichiro Gazzetta Chimica Italiana, 1991 , vol. 121, # 6 p. 297 - 300

387362-37-0 ~% 4928-87-4

文献：Siwek, Agata; Wujec, Monika; Dobosz, Maria; Wawrzycka-Gorczyca, Irena Heteroatom Chemistry, 2010 , vol. 21, # 7 p. 521 - 532

1260230-04-3 ~% 4928-87-4

文献：Siwek, Agata; Wujec, Monika; Dobosz, Maria; Wawrzycka-Gorczyca, Irena Heteroatom Chemistry, 2010 , vol. 21, # 7 p. 521 - 532

1260230-06-5 ~% 4928-87-4

文献：Siwek, Agata; Wujec, Monika; Dobosz, Maria; Wawrzycka-Gorczyca, Irena Heteroatom Chemistry, 2010 , vol. 21, # 7 p. 521 - 532

1260230-07-6 ~% 4928-87-4

文献：Siwek, Agata; Wujec, Monika; Dobosz, Maria; Wawrzycka-Gorczyca, Irena Heteroatom Chemistry, 2010 , vol. 21, # 7 p. 521 - 532

1260230-09-8 ~% 4928-87-4

文献：Siwek, Agata; Wujec, Monika; Dobosz, Maria; Wawrzycka-Gorczyca, Irena Heteroatom Chemistry, 2010 , vol. 21, # 7 p. 521 - 532

1260230-10-1 ~% 4928-87-4

文献：Siwek, Agata; Wujec, Monika; Dobosz, Maria; Wawrzycka-Gorczyca, Irena Heteroatom Chemistry, 2010 , vol. 21, # 7 p. 521 - 532

上下游产品

上游产品  6
3641-13-2 274-80-6 1260230-04-3 1260230-06-5
1260230-07-6 1260230-09-8
下游产品  2
4928-88-5 288-88-0

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 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	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%