2-氯-5-硝基苯甲酸 | 2516-96-3

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酸
• 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-氯-5-硝基苯甲酸
• 中文别名: 5-硝基邻氯苯甲酸；美沙拉嗪杂质M
• 英文名称: 2-chloro-5-nitrobenzoic acid
• 英文别名: 5-nitro-2-chlorobenzoic acid；2-carboxy-4-nitro-chlorobenzene
• CAS: 2516-96-3
• 化学式: C₇H₄ClNO₄
• mdl: MFCD00007294
• 分子量: 201.566
• InChiKey: QUEKGYQTRJVEQC-UHFFFAOYSA-N

物化性质

• 熔点：
  165-168 °C (lit.)
• 沸点：
  356.5±27.0 °C(Predicted)
• 密度：
  1.6
• 闪点：
  >100°C
• 溶解度：
  3.6克/升
• 稳定性/保质期：

  在常温常压下保持稳定，应避免与氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• TSCA：
  Yes
• 危险品标志：
  Xi
• 安全说明：
  S24/25,S26,S39,S61
• 危险类别码：
  R36/37/38
• WGK Germany：
  1
• 海关编码：
  2916399090
• 危险品运输编号：
  UN3077 9/PG 3
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  请将容器密封，并将其存放在紧密封装的储存器中。应将其储存在阴凉、干燥的地方。

SDS

Name:	2-Chloro-5-nitrobenzoic acid 99+%(gc) Material Safety Data Sheet
Synonym:
CAS:	2516-96-3

Section 1 - Chemical Product MSDS Name:2-Chloro-5-nitrobenzoic acid 99+%(gc) Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2516-96-3	2-Chloro-5-nitrobenzoic acid	99+(GC)	219-739-7

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.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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:

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2516-96-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: off-white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 166.00 - 168.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water: insoluble
Specific Gravity/Density:
Molecular Formula: C7H4ClNO4
Molecular Weight: 201.57

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2516-96-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-5-nitrobenzoic 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 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 2516-96-3: 1
Canada
CAS# 2516-96-3 is listed on Canada's NDSL List.
CAS# 2516-96-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2516-96-3 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

概述

现有技术中制备2-氯-5-硝基苯甲酸的方法是采用邻氯苯甲酸进行硝化后再精制。但由于在硝化过程中会生成较多的2-氯-3-硝基苯甲酸异构体，常规的精制方法难以达到高纯度，一般只能控制在99.0%左右，无法满足使用需求。

应用

2-氯-5-硝基苯甲酸常温常压下为浅黄色至米色棕色固体粉末状，可用作有机合成和医药化学中间体，在农药分子和生物活性分子的制备以及精细化工生产中有着较为广泛的应用。

化学性质

从水中析出针状结晶。熔点在165-166℃（有时范围为166-168℃），相对密度1.608（温度条件为18/4℃）。它溶于乙醇、乙醚和苯，微溶于冷水。

用途

2-氯-5-硝基苯甲酸主要用于合成2-氯-5-氨基苯甲酸、5-硝基水杨酸及其酯类和酰胺类中间体。此外，它还可作为农药、医药以及有机颜料的中间体。

生产方法

由邻氯苯甲酸经硝化而得。具体步骤为：将邻氯苯甲酸与硫酸冷却至0℃以下后，加入混酸，在0℃下进行硝化反应8小时，随后加热至60℃，再倒入冰水中析出硝基物，并通过重结晶得到成品。