2-(3-氨基-4-氯苯甲酰)苯甲酸 | 118-04-7

• 物质功能分类: 医药中间体 - 原料药中间体
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(3-氨基-4-氯苯甲酰)苯甲酸
• 中文别名: 2-(4-氯-3-氨基苯甲酰)苯甲酸；3-氨基-4-氯苯甲酮-2'-羧酸；3'-氨基-4'-氯代苯甲酰基邻苯甲酸；[2-(3-氨基-4-氯)苯甲酰]苯甲酸；NH2-CBB
• 英文名称: NSC 74496
• 英文别名: 2-(3-amino-4-chlorobenzoyl)benzoic acid；2-(3-amino-4-chloro-benzoyl)-benzoic acid；2-(3-Amino-4-chlor-benzoyl)-benzoesaeure；4'-Chlor-3'-amino-benzophenon-carbonsaeure-(2)；2-<3-Amino-4-chlor-benzoyl>-benzoesaeure；3'-Amino-4'-chlor-benzophenon-2-carbonsaeure
• CAS: 118-04-7
• 化学式: C₁₄H₁₀ClNO₃
• mdl: MFCD00007672
• 分子量: 275.691
• InChiKey: MQECGSWGDQIHHD-UHFFFAOYSA-N

物化性质

• 熔点：
  181.5-182.0 °C(Solv: ethanol (64-17-5))
• 沸点：
  538.6±50.0 °C(Predicted)
• 密度：
  1.418±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80.4
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2922509090
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

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:

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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

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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.

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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.

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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.

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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.

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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.

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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.

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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

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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

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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.

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SECTION 12 - ECOLOGICAL INFORMATION

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SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.

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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.

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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.

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途
这种化合物可用作有机合成中间体，并且是医药和染料的重要中间体。它被用于生产药物氯噻酮以及还原蓝BC。

生产方法
将2-（4-氯苯甲酰）苯甲酸用混酸硝化，再通过铁粉还原而得产物。具体步骤如下：首先，在硝化锅中加入98%硫酸，并逐步加入2-（4-氯苯甲酰）苯甲酸，搅拌至完全溶解。接下来，在30-40℃下缓缓滴加硝酸，控制温度在30-40℃之间，约1小时滴完后继续反应5分钟。随后，逐渐加入水进行稀释并过滤，用水洗涤直至中性，得到熔点高于194℃的硝化物。

接下来，在溶解锅中加入适量的水，并将溶液加热至90℃左右，控制pH值为6.7以使硝化物完全溶解。在还原锅中加热水升温至80℃，并加入40目铁屑及氯化铵，继续加热至95℃以上。随后，在1小时内将2-（4-氯-3-硝基苯甲酰）苯甲酸钠盐溶液缓缓加入还原锅，并在沸腾条件下进行反应。大约1小时后停止加料，继续沸腾反应15分钟，然后静置并过滤。滤渣用碱性热水充分洗涤。

最后，在40-50℃下使用浓硫酸对滤洗液进行酸析处理，再经过过滤和水洗步骤干燥后，得到熔点高于175℃、纯度大于95%的产品。整个硝化还原反应的总收率约为83%。

反应信息

• 作为反应物：
  描述：

  2-(3-氨基-4-氯苯甲酰)苯甲酸 在 硫酸 、 溶剂黄146 作用下， 生成 2-氯-3-羟基蒽醌
  参考文献：
  名称：

  DE148110

  摘要：

  公开号：
• 作为产物：
  描述：

  2-(4-氯-3-硝基苯甲酰)苯甲酸 在 chromium dichloride 、 锰 、 三甲基氯硅烷 作用下， 以 四氢呋喃 为溶剂， 以70%的产率得到2-(3-氨基-4-氯苯甲酰)苯甲酸
  参考文献：
  名称：

  两种固体之间的转移催化：还原硝基芳烃的应用。

  摘要：

  在三甲基甲硅烷基氯[TMSCl，等式]存在下，通过使用Cr（II）/ Mn（0）氧化还原对可将多种芳香族硝基化合物还原为苯胺。（1）]。还原固体负载的硝基芳烃只需要0.25当量的铬（R =固体载体）；这代表了两个固相之间转移催化的罕见情况。该反应也适用于溶液相合成（R ＝ OH）。

  DOI：

  10.1002/(sici)1521-3773(19990917)38:18<2777::aid-anie2777>3.0.co;2-x

文献信息

• Transfer Catalysis Between Two Solids: Application to the Reduction of Nitroarenes
  作者：Anitha Hari、Benjamin L. Miller

  DOI：10.1002/(sici)1521-3773(19990917)38:18<2777::aid-anie2777>3.0.co;2-x

  日期：1999.9.17

  to anilines through the use of a Cr(II)/Mn(0) redox couple in the presence of trimethylsilyl chloride [TMSCl, Eq. (1)]. Only 0.25 equivalents of chromium are required to reduce solid-supported nitroarenes (R=solid support); this represents a rare case of transfer catalysis between two solid phases. The reaction is also amenable to solution-phase synthesis (R=OH).

  在三甲基甲硅烷基氯[TMSCl，等式]存在下，通过使用Cr（II）/ Mn（0）氧化还原对可将多种芳香族硝基化合物还原为苯胺。（1）]。还原固体负载的硝基芳烃只需要0.25当量的铬（R =固体载体）；这代表了两个固相之间转移催化的罕见情况。该反应也适用于溶液相合成（R ＝ OH）。
• Zur Konstitution von Benzophenon-2-carbonsäure-Derivaten
  作者：W. Graf、E. Girod、E. Schmid、W. G. Stoll

  DOI：10.1002/hlca.19590420344

  日期：——

  Einige Benzophenon-2-carbonsäuren

  一些二苯甲酮-2-羧酸
• 一种氯噻酮药物中间体2-（3-氨基-4-氯苯甲酰）苯甲酸的合成方法
  申请人：成都东电艾尔科技有限公司

  公开号：CN105906521A

  公开（公告）日：2016-08-31

  本发明公开了一种氯噻酮药物中间体2‑(3‑氨基‑4‑氯苯甲酰)苯甲酸的合成方法，通过2‑(3‑硝基‑4‑氯苯甲酰)苯甲酸与氯化亚铜和碘化钾反应后，再经过洗涤、抽滤、脱水得到2‑(3‑氨基‑4‑氯苯甲酰)苯甲酸，整个反应时间可以控制在8小时以内，反应收率可以达到90％以上，同时本发明提供了一种新的合成路线，为进一步提升反应收率打下了良好的基础。
• Method for Making Ionomers Using Amine Compounds Comprising Salt Functional Groups, Ionomers made by the Method and Sports Equipment Comprising Such Ionomers
  申请人：Kim J. Hyun

  公开号：US20070232756A1

  公开（公告）日：2007-10-04

  Ionomeric reaction products are disclosed that are made by combining a monomer, oligomer or polymer having at least one reactive carboxyl group and/or isocyanate group, or functional group or groups equivalent thereto or derived therefrom, with an amine compound having both an amine and an anionic functional group and a formula [RHN—(R 1 ) m —(X − ) n ] o -M a+ p where R is hydrogen, aliphatic, alicyclic, arylaliphatic or aromatic, R 1 is a linking group that links the amine and salt functional groups and is aliphatic, alicyclic, arylaliphatic or aromatic, X is an anionic group, M is a positively charged species, a is 1-4, m is 0 or greater, n is 1-4, o is 1-4 and p is 0-4, more typically 1-4. An amount of the amine compound is used to react with at least a portion of the reactive functional groups. A method for making a golf ball also is disclosed, as are golf balls comprising disclosed ionomers. At least one component of a golf ball, such as a cover layer, is made comprising disclosed ionomers. The golf ball can have any construction suitable for a golf ball, including multi-layered balls, such as a 3- or 4-piece ball.

  本发明公开了离子聚合物反应产物，其通过将至少具有一个反应性羧基和/或异氰酸酯基或等效的功能基团或由其衍生的单体、低聚物或聚合物与一种同时具有胺基和阴离子功能基团的胺化合物结合而制成，其具有以下化学式[RHN—(R1)m—(X−)n]o-Ma+p，其中R为氢、脂肪、脂环、芳基脂肪或芳香族，R1是连接胺基和盐基团的连接基团，为脂肪、脂环、芳基脂肪或芳香族，X为阴离子基团，M为正电荷物种，a为1-4，m为0或更大，n为1-4，o为1-4，p为0-4，更通常为1-4。使用一定量的胺化合物来与至少部分反应性功能基团反应。本发明还公开了一种制造高尔夫球的方法，以及包括所述离子聚合物的高尔夫球。高尔夫球的至少一个组件，如覆盖层，是由所述离子聚合物制成的。高尔夫球可以具有适合高尔夫球的任何结构，包括多层球，如3或4层球。
• COMPOSITIONS COMPRISING AN AMINO TRIAZINE AND IONOMER OR IONOMER PRECURSOR
  申请人：Kim Hyun J.

  公开号：US20090270201A1

  公开（公告）日：2009-10-29

  Disclosed embodiments concern using at least one triazine, typically an amine or polyamine triazine (referred to as amino triazines), in combination with at least one ionomer or ionomer precursor to form compositions useful for making sporting equipment, such as golf ball components. The ionomer or ionomer precursor typically includes plural acid functional groups, such as carboxyl or carboxylate groups, that react or form salts with the amino triazine. Specific examples, without limitation, of suitable amino triazines include guanamine, 6-methyl-1,3,5-triazine-2,4-diamine (acetoguanamine), 6-nonyl-1,3,5-triazine-2,4-diamine (nonylguanamine), 6-phenyl-1,3,5-triazine-2,4-diamine (benzoguanamine) and 2,4,6-triamino-triazine (melamine).

  公开的实施例涉及使用至少一种三嗪，通常是胺或多胺三嗪（称为氨基三嗪），与至少一种离子聚合物或离子聚合物前体结合，形成用于制造运动器材（例如高尔夫球组件）的组合物。离子聚合物或离子聚合物前体通常包括复数酸性官能团，例如羧基或羧酸盐基团，与氨基三嗪反应或形成盐。适当的氨基三嗪的具体示例包括脲胍、6-甲基-1,3,5-三嗪-2,4-二胺（乙酰胍）、6-壬基-1,3,5-三嗪-2,4-二胺（壬基胍）、6-苯基-1,3,5-三嗪-2,4-二胺（苯基胍）和2,4,6-三氨基-三嗪（三聚氰胺）。

表征谱图