106058-86-0

• 常用中文名：N-对甲苯磺酰-3-吡咯甲酸
• 常用英文名：1-tosyl-1H-pyrrole-3-carboxylic acid
• CAS号：106058-86-0
• 分子式：C₁₂H₁₁NO₄S
• 分子量：265.285
• 发布时间：2018-05-02 08:00:00
• 更新时间：2024-01-09 18:30:19

名称

• 中文名: N-对甲苯磺酰-3-吡咯甲酸
• 英文名: N-Tosyl-3-pyrrolecarboxylic Acid
• 中文别名: N-对甲苯磺酰基-3-吡咯甲酸
• 英文别名: 1-tosyl-1H-pyrrole-3-carboxylic acid; 1-[(4-Methylphenyl)sulfonyl]-1H-pyrrole-3-carboxylic acid; 1H-Pyrrole-3-carboxylic acid, 1-[(4-methylphenyl)sulfonyl]-; 1-(4-methylphenyl)sulfonylpyrrole-3-carboxylic acid; N-Tosyl-pyrrole-3-carboxylic acid; MFCD00145013

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 501.8±52.0 °C at 760 mmHg
• 熔点: 202-206 °C
• 分子式: C₁₂H₁₁NO₄S
• 分子量: 265.285
• 闪点: 257.3±30.7 °C
• 精确质量: 265.040863
• PSA: 84.75000
• LogP: 2.41
• 外观性状: 棕色固体
• 蒸汽压: 0.0±1.4 mmHg at 25°C
• 折射率: 1.620
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：67.97

  2、 摩尔体积（m³/mol）：193.5

  3、 等张比容（90.2K）：527.1

  4、 表面张力（dyne/cm）：54.9

  5、 极化率（10^-24cm³）：26.94

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.8

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积84.8

  7.重原子数量:18

  8.表面电荷:0

  9.复杂度:406

  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：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：202-206

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: n-Tosyl-3-pyrrolecarboxylic acid 96% Material Safety Data Sheet Synonym: CAS: 106058-86-0 Section 1 - Chemical Product MSDS Name:n-Tosyl-3-pyrrolecarboxylic acid 96% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 106058-86-0 N-Tosyl-3-pyrrolecarboxylic acid, 96% 96% 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: No information regarding eye irritation and other potential effects was found. Skin: No information regarding skin irritation and other potential effects was found. Ingestion: The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. 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: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Get medical aid. 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 if cough or other symptoms appear. 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. Extinguishing Media: Use water spray, dry chemical, or carbon dioxide. 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. Use only in a chemical fume hood. 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. Exposure Limits CAS# 106058-86-0: Personal Protective Equipment Eyes: Wear chemical splash goggles. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear a chemical apron. Respirators: A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: brown Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 199 - 202 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: C11H9NO4 Molecular Weight: 265.29 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Not available. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 106058-86-0 unlisted. LD50/LC50: Not available. Carcinogenicity: N-Tosyl-3-pyrrolecarboxylic acid, 96% - 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. WGK (Water Danger/Protection) CAS# 106058-86-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 106058-86-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 106058-86-0 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: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 安全声明 (欧洲): S24/25
• 海关编码: 2933990090

合成路线

106058-85-9 ~97% 106058-86-0

文献：Heterocycles, , vol. 60, # 10 p. 2315 - 2321

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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%