22776-09-6

• 常用中文名：7-乙酰基-3,4-二氢-1,5-苯并二噁庚
• 常用英文名：1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one
• CAS号：22776-09-6
• 分子式：C₁₁H₁₂O₃
• 分子量：192.21100
• 发布时间：2018-12-04 00:05:11
• 更新时间：2024-01-08 13:13:16

• 
  

名称

• 中文名: 7-乙酰基-3,4-二氢-1,5-苯并二噁庚
• 英文名: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
• 中文别名: 3,4-二氢-2H-1,5-苯并二氧烷)乙烷-1-酮
• 英文别名: 3,4-Trimethylendioxy-acetophenon; MFCD00114700; 7-Acetyl-3,4-dihydro-1,5-benzodioxepin; 3,4-Dihydro-1,5-benzodioxepin-7-yl-methyl-keton

物化性质

• 密度: 1.146g/cm3
• 沸点: 120°C/0.5mm
• 分子式: C₁₁H₁₂O₃
• 分子量: 192.21100
• 闪点: 120°C/0.5mm
• 精确质量: 192.07900
• PSA: 35.53000
• LogP: 2.05050
• 外观性状: 液体
• 蒸汽压: 0.00019mmHg at 25°C
• 折射率: 1.528
• 分子结构:

  五、分子性质数据：

  1、 摩尔折射率：51.66

  2、 摩尔体积（cm³/mol）：167.6

  3、 等张比容(90.2K)：427.8

  4、 表面张力(dyne/cm)：42.4

  5、 极化率(10-24cm³)：20.48

• 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:2

  6.拓扑分子极性表面积35.5

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:215

  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）：未确定

  5.沸点（ºC,常压）：120°C/0.5mm

  6.沸点（ºC,5.2kPa）：未确定

  7.折射率：未确定

  8.闪点（ºC）： 120°C/0.5mm

  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

MSDS

Name: 1-(3 4-Dihydro-2h-1 5-benzodioxepin-7-yl)ethan-1-one 97% Material Safety Data Sheet Synonym: 3,4-(Trimethylenedioxy)aceto phenon CAS: 22776-09-6 Section 1 - Chemical Product MSDS Name:1-(3 4-Dihydro-2h-1 5-benzodioxepin-7-yl)ethan-1-one 97% Material Safety Data Sheet Synonym:3,4-(Trimethylenedioxy)aceto phenon Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 22776-09-6 1-(3,4-Dihydro-2H-1,5-benzodioxepin-7- 97% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause 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. 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: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 22776-09-6: 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: Liquid Color: orange 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: C11H12O3 Molecular Weight: 192 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 22776-09-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 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 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 22776-09-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 22776-09-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 22776-09-6 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

毒理学数据: 生态学数据:

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): 22
• 安全声明 (欧洲): S24/25
• 海关编码: 2932999099

合成路线

7216-18-4 108-24-7 ~90% 22776-09-6

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

1197-09-7 109-64-8 ~94% 22776-09-6

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 ~% 22776-09-6

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

上下游产品

上游产品  5
7216-18-4 108-24-7 1197-09-7 109-64-8
120-80-9
下游产品  4
35970-34-4 15386-52-4 306935-51-3 1197-09-7

制备

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%