6345-55-7

• 常用中文名：5-硝基-1-苯并噻吩-2-羧酸
• 常用英文名：5-NITRO-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID
• CAS号：6345-55-7
• 分子式：C₉H₅NO₄S
• 分子量：223.20500
• 发布时间：2018-12-28 10:59:45
• 更新时间：2024-01-10 14:59:27

名称

• 中文名: 5-硝基-1-苯并噻吩-2-羧酸
• 英文名: 5-Nitrobenzo[b]thiophene-2-carboxylic acid
• 英文别名: 5-nitro-1-benzothiophene-2-carboxylic acid

物化性质

• 密度: 1.624 g/cm3
• 沸点: 473.6ºC at 760 mmHg
• 熔点: 239-241ºC
• 分子式: C₉H₅NO₄S
• 分子量: 223.20500
• 闪点: 240.2ºC
• 精确质量: 222.99400
• PSA: 111.36000
• LogP: 3.03090
• 储存条件: 2-8°C，密封，干燥
• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.6

  2.氢键供体数量:1

  3.氢键受体数量:5

  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:111

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:290

  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: 5-Nitro-1-benzothiophene-2-carboxylic acid, 97% Material Safety Data Sheet Synonym: CAS: 6345-55-7 Section 1 - Chemical Product MSDS Name: 5-Nitro-1-benzothiophene-2-carboxylic acid, 97% Material Safety Data Sheet Synonym: SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 6345-55-7 5-Nitro-1-benzothiophene-2-carboxylic 97% unlisted +++++ Hazard Symbols: XI 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# 6345-55-7: 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: Solid Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 238 - 241 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: C9H5NO4S Molecular Weight: 223.21 SECTION 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 6345-55-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 5-Nitro-1-benzothiophene-2-carboxylic 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# 6345-55-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 6345-55-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 6345-55-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION MSDS Creation Date: 5/12/2003 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:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37/39
• 海关编码: 2934999090

合成路线

25785-09-5 ~97% 6345-55-7

文献：Cai, Jin; Zhang, Shaoning; Zheng, Ming; Wu, Xiaoqing; Chen, Junqing; Ji, Min Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 2 p. 806 - 810

20699-86-9 ~99% 6345-55-7

文献：Pessoa-Mahana, Hernan; Kosche C., Johann; Ron H., Nadia; Recabarren-Gajardo, Gonzalo; Saitz B., Claudio; Araya-Maturana, Ramiro; Pessoa-Mahana, C. David Heterocycles, 2008 , vol. 75, # 8 p. 1913 - 1929

6361-21-3 ~% 6345-55-7

文献：Justus Liebigs Annalen der Chemie, , vol. 527, p. 83,101 Journal of the American Chemical Society, , vol. 77, p. 5539,5941

19492-95-6 ~% 6345-55-7

文献：US6218394 B1, ;

82301-36-8 ~% 6345-55-7

文献：Justus Liebigs Annalen der Chemie, , vol. 527, p. 83,101

23081-03-0 ~% 6345-55-7

文献：Justus Liebigs Annalen der Chemie, , vol. 527, p. 83,101

上下游产品

上游产品  6
25785-09-5 20699-86-9 6361-21-3 19492-95-6
82301-36-8 23081-03-0
下游产品  10
4965-26-8 19301-35-0 19492-95-6 20532-30-3
20532-28-9 832103-01-2 98589-46-9 86010-32-4
129478-13-3 103566-21-8

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 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
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%