118-04-7

• 常用中文名：2-(3-氨基-4-氯苯甲酰)苯甲酸
• 常用英文名：2-(3-Amino-4-chloro-benzoyl)benzoic acid
• CAS号：118-04-7
• 分子式：C₁₄H₁₀ClNO₃
• 分子量：275.68700
• 发布时间：2018-12-04 21:25:25
• 更新时间：2024-01-02 15:51:05
• 【用途一】
  用作有机合成中间体
  【用途二】
  医药和染料的中间体。用于生产药物氯噻酮和还原蓝BC。

名称

• 中文名: 2-(3-氨基-4-氯苯甲酰)苯甲酸
• 英文名: 2-(3-Amino-4-Chlorobenzoyl)Benzoic Acid
• 中文别名: 2-(4-氯-3-氨基苯甲酰)苯甲酸
• 英文别名: 2-(3-Amino-4-chlorobenzoyl)benzoic acid; MFCD00007672; EINECS 204-230-4

物化性质

• 密度: 1.418
• 沸点: 538.6ºC at 760 mmHg
• 分子式: C₁₄H₁₀ClNO₃
• 分子量: 275.68700
• 精确质量: 275.03500
• PSA: 80.39000
• LogP: 3.43260
• 蒸汽压: 1.97E-12mmHg at 25°C
• 储存条件: 2-8°C
• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.7

  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:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积80.4

  7.重原子数量:19

  8.表面电荷:0

  9.复杂度:361

  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: 2-(3-Amino-4-chlorobenzoyl)benzoic acid Material Safety Data Sheet Synonym: CAS: 118-04-7 Section 1 - Chemical Product MSDS Name: 2-(3-Amino-4-chlorobenzoyl)benzoic acid Material Safety Data Sheet Synonym: SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 118-04-7 2-(3-Amino-4-chlorobenzoyl)benzoic aci 204-230-4 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# 118-04-7: 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: Powder Color: tan Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 171 - 173 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: C14H10ClNO3 Molecular Weight: 275.69 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 chloride, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 118-04-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-(3-Amino-4-chlorobenzoyl)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# 118-04-7: No information available. Canada CAS# 118-04-7 is listed on Canada's NDSL List. CAS# 118-04-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 118-04-7 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION MSDS Creation Date: 9/20/2004 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38:Irritating to eyes, respiratory system and skin .
• 安全声明 (欧洲): S26-S36
• 海关编码: 2922509090

合成路线

85-54-1 ~10% 118-04-7

文献：Zhandarev; Kazin; Mironov Russian Journal of Organic Chemistry, 2001 , vol. 37, # 5 p. 673 - 676

85-56-3 ~% 118-04-7

文献：Journal of Medicinal Chemistry, , vol. 8, p. 691 - 694

上下游产品

上游产品  2
85-54-1 85-56-3
下游产品  3
68592-12-1 68592-11-0 5270-74-6

制备

将2-（4-氯苯甲酰）苯甲酸用混酸硝化、铁粉还原而得：向硝化锅加入98%硫酸，加入2-（4-氯苯甲酰）苯甲酸，在30-40℃搅拌至全溶。在0.5-1.0h内将硝酸缓缓加入，控制温度30-40℃。加完反应5min。加水稀释，过滤，水洗至中性，得硝化物熔点194℃以上。将硝化物加入溶解锅内的水中，再加入30%液碱，控制pH=6.7，在90℃左右使硝化物全部溶解。另在还原锅中加水，加热到80℃，加入40目铁屑及氯化铵，加热到95℃以上，将溶解锅内的2-（4-氯-3-硝基苯甲酰）苯甲酸钠盐溶液在1h渐渐加入还原锅，反应在沸腾下进行。加完后保持沸腾反应15min，静置，过滤，滤渣用碱性热水充分洗涤。滤洗液在40-50℃用浓硫酸酸析，过滤，滤饼水洗，烘干，得干品。熔点175℃以上，含量95%以上。硝化还原反应总收率83%。

海关

海关编码	2922509090
中文概述	2922509090. 其他氨基醇酚、氨基酸酚及其他含氧基氨基化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件：AB. 最惠国关税:6.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件	A.入境货物通关单 B.出境货物通关单
检验检疫	R.进口食品卫生监督检验 S.出口食品卫生监督检验
Summary	2922509090. other amino-alcohol-phenols, amino-acid-phenols and other amino-compounds with oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%