40753-13-7

• 常用中文名：4-(4-溴苯基)-1,2,3-噻二唑
• 常用英文名：4-(4-bromophenyl)-1,2,3-thiadiazole
• CAS号：40753-13-7
• 分子式：C₈H₅BrN₂S
• 分子量：241.10800
• 发布时间：2018-12-29 08:15:32
• 更新时间：2024-01-10 11:10:26

名称

• 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

物化性质

• 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

MSDS

Name: 4-(4-Bromophenyl)-1 2 3-thiadiazole 97% Material Safety Data Sheet Synonym: CAS: 40753-13-7 Section 1 - Chemical Product MSDS Name:4-(4-Bromophenyl)-1 2 3-thiadiazole 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 40753-13-7 4-(4-Bromophenyl)-1,2,3-thiadiazole 97% unlisted Hazard Symbols: XI 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

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : XI3677500 CHEMICAL NAME : 1,2,3-Thiadiazole, 4-(4-bromophenyl)- CAS REGISTRY NUMBER : 40753-13-7 LAST UPDATED : 199703 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C8-H5-Br-N2-S MOLECULAR WEIGHT : 241.12 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD - Lethal dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >1 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 28,99,1994

安全

• 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

合成路线

99-90-1 ~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

1402672-01-8 ~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

1261591-00-7 ~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

192436-83-2 ~% 40753-13-7

文献：Hu, Yonghan; Baudart, Sylvie; Porco Jr., John A. Journal of Organic Chemistry, 1999 , vol. 64, # 3 p. 1049 - 1051

99-73-0 ~% 40753-13-7

文献：Ege,G. et al. Justus Liebigs Annalen der Chemie, 1977 , # 5 p. 791 - 799

64273-24-1 ~% 40753-13-7

文献：Ege,G. et al. Justus Liebigs Annalen der Chemie, 1977 , # 5 p. 791 - 799

64273-20-7 ~% 40753-13-7

文献：Ege,G. et al. Justus Liebigs Annalen der Chemie, 1977 , # 5 p. 791 - 799

120445-88-7 ~% 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

上下游产品

上游产品  7
99-90-1 1261591-00-7 192436-83-2 99-73-0
64273-24-1 64273-20-7 120445-88-7
下游产品  0

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%