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| 中文名 | 4-(4-溴苯基)-1,2,3-噻二唑； 4-(4-溴苯基)-1,2,3-噻二唑 |
|---|---|
| 英文名 | 4-(4-bromophenyl)thiadiazole |
| 中文别名 | 4-(4-溴苯基)1,2,3-噻二唑 |
| 英文别名 | MFCD00084907 |
| 密度 | 1.642g/cm3 |
|---|---|
| 沸点 | 341.5ºC at 760 mmHg |
| 熔点 | 154ºC |
| 分子式 | C8H5BrN2S |
| 分子量 | 241.10800 |
| 闪点 | 160.3ºC |
| 精确质量 | 239.93600 |
| PSA | 54.02000 |
| LogP | 2.96760 |
| 折射率 | 1.643 |
| 储存条件 | 室温， 密封， 干燥 |
| 分子结构 | 1、 摩尔折射率：53.10 2、 摩尔体积（cm3/mol）：146.8 3、 等张比容（90.2K）：146.8 4、 表面张力（dyne/cm）：56.5 5、 极化率（10-24cm3）：21.05 |
| 计算化学 | 1.疏水参数计算参考值（XlogP）:无 2.氢键供体数量:0 3.氢键受体数量:3 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54 7.重原子数量:12 8.表面电荷:0 9.复杂度:148 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.熔点（760 mmHg,ºC）：154 - 156 |
Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
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# 40753-13-7: 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: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. 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: C8H5BrN2S Molecular Weight: 241.11 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, hydrogen bromide, bromine. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 40753-13-7: XI3677500 LD50/LC50: Not available. Carcinogenicity: 4-(4-Bromophenyl)-1,2,3-thiadiazole - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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# 40753-13-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 40753-13-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 40753-13-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
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CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
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| 危害码 (欧洲) | Xi |
|---|---|
| 风险声明 (欧洲) | R36/37/38 |
| 安全声明 (欧洲) | 26-36/37/39 |
| 海关编码 | 2934999090 |
|
~94%
40753-13-7 |
| 文献：Hu, Yonghan; Baudart, Sylvie; Porco Jr., John A. Journal of Organic Chemistry, 1999 , vol. 64, # 3 p. 1049 - 1051 |
|
~90%
40753-13-7 |
| 文献：Kumar, Anil; Muthyala, Manoj Kumar; Choudhary, Sunita; Tiwari, Rakesh K.; Parang, Keykavous Journal of Organic Chemistry, 2012 , vol. 77, # 20 p. 9391 - 9396,6 |
|
~56%
40753-13-7 |
| 文献：Hayat, Faisal; Salahuddin, Attar; Zargan, Jamil; Azam, Amir European Journal of Medicinal Chemistry, 2010 , vol. 45, # 12 p. 6127 - 6134 |
|
~%
40753-13-7 |
| 文献：Hu, Yonghan; Baudart, Sylvie; Porco Jr., John A. Journal of Organic Chemistry, 1999 , vol. 64, # 3 p. 1049 - 1051 |
|
~%
40753-13-7 |
| 文献：Ege,G. et al. Justus Liebigs Annalen der Chemie, 1977 , # 5 p. 791 - 799 |
|
~%
40753-13-7 |
| 文献：Ege,G. et al. Justus Liebigs Annalen der Chemie, 1977 , # 5 p. 791 - 799 |
|
~%
40753-13-7 |
| 文献：Ege,G. et al. Justus Liebigs Annalen der Chemie, 1977 , # 5 p. 791 - 799 |
|
~%
40753-13-7 |
| 文献：Butler, Richard N.; O'Donoghue, Denis A. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982 , p. 1223 - 1228 |
| 上游产品 7 | |
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| 下游产品 0 | |
| 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% |
