4852-81-7

• 常用中文名：3-苯甲酰苯并[f]香豆素
• 常用英文名：3-Benzoylbenzo[f]coumarin
• CAS号：4852-81-7
• 分子式：C₂₀H₁₂O₃
• 分子量：300.30700
• 发布时间：2018-07-06 18:48:10
• 更新时间：2024-01-02 12:56:24

名称

• 中文名: 3-苯甲酰苯并[f]香豆素
• 英文名: 3-Benzoylbenzo[f]coumarin
• 英文别名: 3-benzoyl-5,6-benzocoumarin

物化性质

• 密度: 1.327g/cm3
• 沸点: 535ºC at 760mmHg
• 分子式: C₂₀H₁₂O₃
• 分子量: 300.30700
• 闪点: 239.2ºC
• 精确质量: 300.07900
• PSA: 47.28000
• LogP: 4.17720
• 折射率: 1.698
• 计算化学:

  1、 疏水参数计算参考值（XlogP）：4.7

  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：

  6、 拓扑分子极性表面积（TPSA）：43.4

  7、 重原子数量：23

  8、 表面电荷：0

  9、 复杂度：515

  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

MSDS

Name: 3-Benzoylbenzo[f]coumarin Material Safety Data Sheet Synonym: None CAS: 4852-81-7 Section 1 - Chemical Product MSDS Name:3-Benzoylbenzo[f]coumarin Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 4852-81-7 3-Benzoylbenzo[f]coumarin ca. 100 unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. 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. Wash clothing before reuse. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid. 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: Antidote: None reported. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 4852-81-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. 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: Powder Color: yellow Odor: none reported 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: N/A Explosion Limits, upper: N/A Decomposition Temperature: Solubility in water: Specific Gravity/Density: 1.2200g/cm3 Molecular Formula: C20H12O3 Molecular Weight: 300.30 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Irritating and toxic fumes and gases. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 4852-81-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Benzoylbenzo[f]coumarin - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Other No information available. Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. 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. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. 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# 4852-81-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 4852-81-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4852-81-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

合成路线

94-02-0 708-06-5 ~93% 4852-81-7

文献：Sugino, Teizo; Tanaka, Koichi Chemistry Letters, 2001 , # 2 p. 110 - 111

13636-88-9 708-06-5 ~91% 4852-81-7

文献：Singh, Okram Mukherjee; Devi, Nepram Sushuma; Devi, Laishram Ronibala; Lim, Ki Bum; Yoon, Yong Jin; Lee, Sang-Geyong Bulletin of the Korean Chemical Society, 2011 , vol. 32, # 1 p. 175 - 178

708-06-5 55991-67-8 ~87% 4852-81-7

文献：Andreichikov, Yu. S.; Tokmakova, T. N. Journal of Organic Chemistry USSR (English Translation), 1987 , vol. 23, # 4 p. 796 - 800 Zhurnal Organicheskoi Khimii, 1987 , vol. 23, # 4 p. 880 - 885

614-16-4 708-06-5 ~% 4852-81-7

文献：Umeda; Imanishi; Hirai Chemical and Pharmaceutical Bulletin, 1980 , vol. 28, # 12 p. 3507 - 3513

135-19-3 ~% 4852-81-7

文献：Mahajan, Sumit S.; Scian, Michele; Sripathy, Smitha; Posakony, Jeff; Lao, Uyen; Loe, Taylor K.; Leko, Vid; Thalhofer, Angel; Schuler, Aaron D.; Bedalov, Antonio; Simon, Julian A. Journal of Medicinal Chemistry, 2014 , vol. 57, # 8 p. 3283 - 3294

14441-90-8 708-06-5 ~% 4852-81-7

文献：Umeda; Imanishi; Hirai Chemical and Pharmaceutical Bulletin, 1980 , vol. 28, # 12 p. 3507 - 3513

7647-01-0 7601-90-3 60-29-7 94-02-0 708-06-5 详细

文献：Le Fevre Journal of the Chemical Society, 1934 , p. 450,453

上下游产品

上游产品  10
94-02-0 708-06-5 13636-88-9 55991-67-8
614-16-4 135-19-3 14441-90-8 7647-01-0
7601-90-3 60-29-7
下游产品  0