17616-04-5

• 常用中文名：4-(1-咪唑基)苯甲酸
• 常用英文名：4-(1-Imidazolyl)benzoic Acid
• CAS号：17616-04-5
• 分子式：C₁₀H₈N₂O₂
• 分子量：188.18300
• 发布时间：2018-02-19 08:00:00
• 更新时间：2024-01-06 11:49:06

名称

• 中文名: 4-(1-咪唑基)苯甲酸
• 英文名: 4-(1H-Imidazol-1-yl)benzoic acid
• 中文别名: 4-(1H-咪唑-1-基)苯甲酸
• 英文别名: 4-(1-Imidazolyl)benzoic Acid; 4-imidazol-1-ylbenzoic acid; MFCD00586645

物化性质

• 密度: 1.28g/cm3
• 沸点: 403.6ºC at 760mmHg
• 熔点: 305 °C (dec.)(lit.)
• 分子式: C₁₀H₈N₂O₂
• 分子量: 188.18300
• 闪点: 197.9ºC
• 精确质量: 188.05900
• PSA: 55.12000
• LogP: 1.57050
• 外观性状: 固体;White to Almost white powder to crystal
• 储存条件: 密闭，阴凉，干燥处
• 稳定性:

  按规定使用不会分解，避氧化剂

• 分子结构:

  1、 摩尔折射率：52.24

  2、 摩尔体积（cm³/mol）：146.5

  3、 等张比容（90.2K）：396.0

  4、 表面张力（dyne/cm）：53.2

  5、 极化率：20.71

  6、 介电常数：未确定

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.2

  2.氢键供体数量:1

  3.氢键受体数量:3

  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55.1

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:212

  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：未确定

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：305

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,0.1mmHg）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  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（21.1ºC，atm）：未确定

  12. 饱和蒸气压（kPa,60ºC）：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-imidazol-1-yl)benzoic acid 90+% Material Safety Data Sheet Synonym: CAS: 17616-04-5 Section 1 - Chemical Product MSDS Name:4-(1h-imidazol-1-yl)benzoic acid 90+% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 17616-04-5 4-(1H-Imidazol-1-yl)benzoic acid 90+% 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# 17616-04-5: 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: brown Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 309 - 311 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: C10H8N2O2 Molecular Weight: 188.19 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, bases. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 17616-04-5 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-(1H-Imidazol-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 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: 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# 17616-04-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 17616-04-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 17616-04-5 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
• WGK德国: 3
• 海关编码: 2933290090

合成路线

288-32-4 586-76-5 ~81% 17616-04-5

文献：Priyarega, Sivakumar; Senthil Raja, Duraisamy; Ganesh Babu, Sundaram; Karvembu, Ramasamy; Hashimoto, Takeshi; Endo, Akira; Natarajan, Karuppannan Polyhedron, 2012 , vol. 34, # 1 p. 143 - 148

288-32-4 74-11-3 ~79% 17616-04-5

文献：Priyarega, Sivakumar; Senthil Raja, Duraisamy; Ganesh Babu, Sundaram; Karvembu, Ramasamy; Hashimoto, Takeshi; Endo, Akira; Natarajan, Karuppannan Polyhedron, 2012 , vol. 34, # 1 p. 143 - 148

288-32-4 104-88-1 ~73% 17616-04-5

文献：Sreedhar; Arundhathi; Linga Reddy; Amarnath Reddy; Lakshmi Kantam Synthesis, 2009 , # 15 art. no. P03909SS, p. 2517 - 2522

86718-07-2 ~% 17616-04-5

文献：Takeda Chemical Industries, Ltd. Patent: US6359134 B1, 2002 ; Location in patent: Referential example 16 ; US 6359134 B1

上下游产品

上游产品  5
288-32-4 586-76-5 74-11-3 104-88-1
86718-07-2
下游产品  1
125234-35-7

海关

海关编码	2933290090
中文概述	2933290090. 其他结构含非稠合咪唑环的化合物. 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	2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%