2516-96-3

• 常用中文名：2-氯-5-硝基苯甲酸
• 常用英文名：2-Chloro-5-nitrobenzoic acid
• CAS号：2516-96-3
• 分子式：C₇H₄ClNO₄
• 分子量：201.564
• 相关类别： 化学试剂 有机试剂 芳香酸
• 发布时间：2018-07-02 12:37:36
• 更新时间：2024-01-02 14:37:30
• 用作农药、医药中间体

名称

• 中文名: 2-氯-5-硝基苯甲酸
• 英文名: 2-Chloro-5-nitrobenzoic acid
• 中文别名: 5-硝基邻氯苯甲酸; 美沙拉嗪杂质M
• 英文别名: 2-Chlor-5-nitro-benzoesaeure; EINECS 219-739-7; 2-Chloro-5-nitrobenzoic; Benzoic acid, 2-chloro-5-nitro-; RARECHEM AL BO 0234; 2-carboxy-4-nitro-chlorobenzene; 2-Chloro-5-nitrobenzoicacid; 2-chloro-5-nitro-benzoicaci; 2,5-CNBA; 2-chloro-5-nitrobenzoyl alcohol; 2-Chlor-5-nitrobenzoesure; 2-Chloro-5-nitrobenzoic acid; 2-chloro-5-nitro-benzoic acid; MFCD00007294; 6-Chloro-3-nitrobenzoic acid; DIETHYL AZELATE,TECH.; 5-NITRO-2-CHLOROBENZOIC ACID; Mesalazine Impurity 13

物化性质

• 密度: 1.6±0.1 g/cm3
• 沸点: 356.5±27.0 °C at 760 mmHg
• 熔点: 165-168 °C(lit.)
• 分子式: C₇H₄ClNO₄
• 分子量: 201.564
• 闪点: 169.4±23.7 °C
• 精确质量: 200.982880
• PSA: 83.12000
• LogP: 2.02
• 外观性状: 黄色至褐色结晶粉末
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.628
• 储存条件:

  保持容器密封，放入紧密的出藏器内，储存在阴凉，干燥的地方

• 稳定性:

  常温常压下稳定，避免氧化剂接触

• 分子结构:

  1、 摩尔折射率：44.62

  2、 摩尔体积（m³/mol）：125.7

  3、 等张比容（90.2K）：360.7

  4、 表面张力（dyne/cm）：67.7

  5、 极化率（10 ^-24cm ³）：17.69

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积83.1

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:227

  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：带白色的粉末

  2. 密度（g/mL, ,20℃）：1.608

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：166-168

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC 758mmHg）：未确定

  7. 折射率（n20/D）：未确定

  8. 闪点（ºC）：>100

  9. 比旋光度（）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（Pa,20ºC）：未确定

  12. 饱和蒸气压（kPa, 0ºC）：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：稍微可溶解的

MSDS

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: 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 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. 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: 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. 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. 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. 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. 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 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. 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. 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 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. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境

安全

• 符号: GHS05, GHS07, GHS09
• 信号词: Danger
• 危害声明: H302-H315-H318-H335-H400
• 警示性声明: P261-P273-P280-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xi:Irritant
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S39-S61-S24/25
• 危险品运输编码: UN3077 9/PG 3
• WGK德国: 1
• 海关编码: 2916399090

合成路线

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制备

由邻氯苯甲酸经硝化而得。将邻氯苯甲酸、硫酸冷却至0℃以下，然后加混酸，在0℃下进行硝化，反应8h后，加热至60℃，再倒入冰水中析出硝基物，再结晶即得成品。

海关

海关编码	2916399090
中文概述	2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 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, 丙烯酸、丙烯酸盐或酯应报明包装
Summary	2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%