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| 中文名 | 5-溴乙酰-3-异苯唑 |
|---|---|
| 英文名 | 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone |
| 中文别名 |
2-溴-1-(3-苯基异恶唑)乙基-1-酮
2-溴-1-(3-苯基异唑-5-基)乙烷-1-酮 5-(溴乙酰基)-3-苯基异噁唑 2-溴-1-(3-苯基异噻唑-5-基)乙酮 |
| 英文别名 |
5-(Bromoacetyl)-3-phenylisoxazole
MFCD00173898 2-bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one 2-Bromo-1-(3-Phenyl-1,2-Oxazol-5-Yl)Ethan-1-One 2-bromo-1-(3-phenylisoxazol-5-yl)ethanone |
| 密度 | 1.516g/cm3 |
|---|---|
| 沸点 | 416.8ºC at 760mmHg |
| 熔点 | 109 °C |
| 分子式 | C11H8BrNO2 |
| 分子量 | 266.09100 |
| 闪点 | 205.9ºC |
| 精确质量 | 264.97400 |
| PSA | 43.10000 |
| LogP | 2.91920 |
| 外观性状 | 浅黄色结晶粉末 |
| 蒸汽压 | 3.73E-07mmHg at 25°C |
| 折射率 | 1.587 |
| 储存条件 | 室温 |
| 分子结构 | 五、分子性质数据： 1、 摩尔折射率：58.99 2、 摩尔体积（m3/mol）：175.4 3、 等张比容（90.2K）：466.0 4、 表面张力（dyne/cm）：49.8 5、 极化率（10-24cm3）：23.38 |
| 计算化学 | 1.疏水参数计算参考值（XlogP）:2.8 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:3 5.互变异构体数量:2 6.拓扑分子极性表面积43.1 7.重原子数量:15 8.表面电荷:0 9.复杂度:229 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：未确定 2.密度（g/mL,25/4℃）：未确定 3.相对蒸汽密度（g/mL,空气=1）：未确定 4.熔点（ºC）：109 5.沸点（ºC,常压）：未确定 6.沸点（ºC,5.2kPa）：未确定 7.折射率：未确定 8.闪点（ºC）：未确定 9.比旋光度（º）：未确定 10.自燃点或引燃温度（ºC）：未确定 11.蒸气压（kPa,25ºC）：未确定 12.饱和蒸气压（kPa,60ºC）：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：未确定 |
Synonym:5-(Bromoacetyl)-3-phenylisoxazol 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# 14731-14-7: 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: off-white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 110 - 113 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: C11H8BrNO2 Molecular Weight: 266 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, reducing agents, bases, amines, halogenated agents, halogens. Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, bromine. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 14731-14-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-Bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one - 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 36/39 Wear suitable protective clothing and eye/face protection. WGK (Water Danger/Protection) CAS# 14731-14-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 14731-14-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 14731-14-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
| 危害码 (欧洲) | Xi: Irritant; |
|---|---|
| 风险声明 (欧洲) | R36/37/38 |
| 安全声明 (欧洲) | S26-S36/37/39 |
| 海关编码 | 2934999090 |
|
~88%
14731-14-7 |
| 文献：Chiarino; Grancini; Frigeni; Biasini; Carenzi Journal of Medicinal Chemistry, 1991 , vol. 34, # 2 p. 600 - 605 |
|
~%
14731-14-7 |
| 文献：Bioorganic and Medicinal Chemistry, , vol. 7, # 11 p. 2607 - 2613 |
|
~%
14731-14-7 |
| 文献：Medicinal Chemistry Research, , vol. 10, # 2 p. 69 - 80 |
|
~%
14731-14-7 |
| 文献：Medicinal Chemistry Research, , vol. 10, # 2 p. 69 - 80 |
| 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% |
