35970-34-4

• 常用中文名：2-溴-1-(3,4-二氢-1,5-苯并氧-7-)乙酮
• 常用英文名：2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one
• CAS号：35970-34-4
• 分子式：C₁₁H₁₁BrO₃
• 分子量：271.10700
• 发布时间：2018-12-07 21:00:55
• 更新时间：2024-01-09 16:57:09

名称

• 中文名: 2-溴-1-(3,4-二氢-1,5-苯并氧-7-)乙酮
• 英文名: 2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
• 中文别名: 7-溴乙酰基-3,4-二氢-1,5-苯并二噁庚
• 英文别名: MFCD00218462; 2-bromo-1-(3,4-dihydro-2H-benzo[b]1,4-dioxepin-7-yl)ethanone; 2-BROMO-1-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)ETHAN-1-ONE; 2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethanone; Brommethyl-3,4-dihydro-1,5-benzodioxepin-7-yl-keton; 3,4-(trimethylenedioxy)phenacyl bromide; BB_SC-4207

物化性质

• 密度: 1.499g/cm3
• 沸点: 373.8ºC at 760mmHg
• 熔点: 73-75°C
• 分子式: C₁₁H₁₁BrO₃
• 分子量: 271.10700
• 闪点: 179.8ºC
• 精确质量: 269.98900
• PSA: 35.53000
• LogP: 2.42550
• 折射率: 1.57
• 储存条件:

  密封、阴凉、干燥、通风保存

• 稳定性:

  常规情况下不会分解，没有危险反应

• 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:2

  5.互变异构体数量:2

  6.拓扑分子极性表面积35.5

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:232

  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：粉末

  2. 密度（g/mL,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）： 未确定

  4. 熔点（ºC）：74-78

  5. 沸点（ºC,常压）： 未确定

  6. 沸点（ºC,35mm hg）：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：不能溶解的

MSDS

Name: 2-Bromo-1-(3 4-dihydro-2H-1 5-benzodioxepin-7-yl)ethan-1-one 97% Material Safety Data Sheet Synonym: 3,4-Trimethylenedioxyphenacylbromid CAS: 35970-34-4 Section 1 - Chemical Product MSDS Name:2-Bromo-1-(3 4-dihydro-2H-1 5-benzodioxepin-7-yl)ethan-1-one 97% Material Safety Data Sheet Synonym:3,4-Trimethylenedioxyphenacylbromid Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 35970-34-4 2-Bromo-1-(3,4-dihydro-2H-1,5-benzodio 97% unlisted Hazard Symbols: C Risk Phrases: 34 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Causes burns. Potential Health Effects Eye: Causes eye burns. Skin: Causes skin burns. Ingestion: Causes gastrointestinal tract burns. Inhalation: Causes chemical burns to the respiratory tract. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Immediately 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 immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Do not induce vomiting. Get medical aid immediately. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. 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 foam, dry chemical, or carbon dioxide. 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: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood. Storage: Store in a cool, dry place. Store in a tightly closed container. Corrosives area. 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# 35970-34-4: 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: tan Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 73 - 75 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: C11H11BrO3 Molecular Weight: 271 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide, hydrogen bromide, bromine. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 35970-34-4 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-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 Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.* Hazard Class: 8 UN Number: 3261 Packing Group: III IMO Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. Hazard Class: 8 UN Number: 3261 Packing Group: III RID/ADR Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. Hazard Class: 8 UN Number: 3261 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: C Risk Phrases: R 34 Causes burns. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. 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# 35970-34-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 35970-34-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 35970-34-4 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

生态学数据: 通常来说对水是无害的，若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): C: Corrosive;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 危险品运输编码: UN1759
• 包装等级: III
• 危险类别: 8
• 海关编码: 2932999099

合成路线

22776-09-6 ~88% 35970-34-4

文献：Huang, Wei-Bin; Guo, Ying; Jiang, Jian-An; Pan, Xian-Dao; Liao, Dao-Hua; Ji, Ya-Fei Synlett, 2013 , vol. 24, # 6 art. no. ST-2013-W0052-L, p. 741 - 746

120-80-9 ~% 35970-34-4

文献：Synlett, , vol. 24, # 6 art. no. ST-2013-W0052-L, p. 741 - 746

7216-18-4 ~% 35970-34-4

文献：Synlett, , vol. 24, # 6 art. no. ST-2013-W0052-L, p. 741 - 746

1197-09-7 ~% 35970-34-4

文献：Synlett, , vol. 24, # 6 art. no. ST-2013-W0052-L, p. 741 - 746

海关

海关编码	2932999099
中文概述	2932999099. 其他仅含氧杂原子的杂环化合物. 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	2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%