10333-68-3

• 常用中文名：1-(2-羰基苯)吡咯
• 常用英文名：2-(1H-Pyrrol-1-yl)benzoic acid
• CAS号：10333-68-3
• 分子式：C₁₁H₉NO₂
• 分子量：187.19500
• 发布时间：2018-04-27 08:00:00
• 更新时间：2024-01-02 08:40:48

名称

• 中文名: 1-(2-羰基苯)吡咯
• 英文名: 2-(1-Pyrrolyl)Benzoic Acid
• 中文别名: 2-(1H-吡咯-1-基)苯甲酸; 2-(1氢-1-吡咯)苯甲酸; 2-吡咯基苯甲酸
• 英文别名: 2-(1H-Pyrrol-1-yl)benzoic acid; 2-pyrrol-1-ylbenzoic acid; MFCD00051645

物化性质

• 密度: 1.18g/cm3
• 沸点: 360ºC at 760mmHg
• 熔点: 101 °C
• 分子式: C₁₁H₉NO₂
• 分子量: 187.19500
• 闪点: 171.5ºC
• 精确质量: 187.06300
• PSA: 42.23000
• LogP: 2.17550
• 蒸汽压: 8.26E-06mmHg at 25°C
• 折射率: 1.596
• 储存条件:

  密封于阴凉干燥处。

• 稳定性:

  遵照规格使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：53.79

  2、 摩尔体积（cm³/mol）：157.9

  3、 等张比容（90.2K）：414.9

  4、 表面张力（dyne/cm）：47.5

  5、 极化率（10^-24cm³）：21.32

• 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:2

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积42.2

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:211

  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：白色-浅棕色粉末

  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）：101

  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. 饱和蒸气压（kPa,60ºC）：无可用

  12. 燃烧热（KJ/mol）：无可用

  13. 临界温度（ºC）：无可用

  14. 临界压力（KPa）：无可用

  15. 油水（辛醇/水）分配系数的对数值：无可用

  16. 爆炸上限（%,V/V）：无可用

  17. 爆炸下限（%,V/V）：无可用

  18. 溶解性：不溶于水。

MSDS

Name: 2-(1H-Pyrrol-1-yl)benzoic acid Material Safety Data Sheet Synonym: CAS: 10333-68-3 Section 1 - Chemical Product MSDS Name:2-(1H-Pyrrol-1-yl)benzoic acid Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 10333-68-3 2-(1H-Pyrrol-1-yl)benzoic acid 97+% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes 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: Get medical aid. Wash mouth out with water. 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: 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: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 10333-68-3: 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: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 101 - 104 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: C11H9NO2 Molecular Weight: 187 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, strong bases, amines. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 10333-68-3 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-(1H-Pyrrol-1-yl)benzoic acid - 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: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 10333-68-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 10333-68-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 10333-68-3 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

毒理学数据: 在皮肤和粘膜上造成腐蚀影响，刺激皮肤和粘膜。 生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

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
• 海关编码: 2933990090

合成路线

635-90-5 124-38-9 ~% 10333-68-3

文献：Tetrahedron, , vol. 49, # 45 p. 10271 - 10278

10333-67-2 ~87% 10333-68-3

文献：Bailey, A. Sydney; Scott, Peter W.; Vandrevala, Marazban H. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980 , p. 97 - 101

696-59-3 118-92-3 ~% 10333-68-3

文献：Tetrahedron, , vol. 69, # 47 p. 9951 - 9956

134-20-3 ~% 10333-68-3

文献：Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , p. 97 - 101

上下游产品

上游产品  6
635-90-5 124-38-9 10333-67-2 696-59-3
118-92-3 134-20-3
下游产品  3
133662-28-9 247-66-5 94785-96-3

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%