4495-66-3

• 常用中文名：4'-苄氧基苯丙酮
• 常用英文名：4-Benzyloxy-propiophenone
• CAS号：4495-66-3
• 分子式：C₁₆H₁₆O₂
• 分子量：240.297
• 相关类别： 化学试剂 有机试剂 芳香酮
• 发布时间：2018-05-22 08:00:00
• 更新时间：2024-01-01 18:03:25
• 【用途一】
  利托君的中间体。

名称

• 中文名: 4‘-苄氧基苯丙酮
• 英文名: 4-Benzyloxypropiophenone
• 中文别名: 4-苄氧基苯丙酮
• 英文别名: 1-(4-phenylmethoxyphenyl)propan-1-one; 1-[4-(benzyloxy)phenyl]propan-1-one; 4′-Benzyloxypropiophenone; 4-BENZYLOXYPROPIOPHENONE; 1-[4-(Benzyloxy)phenyl]-1-propanone; 1-Propanone, 1-[4-(phenylmethoxy)phenyl]-; MFCD00009311; 4-Benzyloxy-propiophenone; EINECS 224-788-2

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 391.0±17.0 °C at 760 mmHg
• 熔点: 99-102 °C
• 分子式: C₁₆H₁₆O₂
• 分子量: 240.297
• 闪点: 174.4±14.5 °C
• 精确质量: 240.115036
• PSA: 26.30000
• LogP: 3.93
• 外观性状: 灰白色至淡米色粉末
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.562
• 储存条件:

  避光，通风干燥处，密封保存

• 稳定性:

  常温常压下稳定，结晶。熔点100-102℃。

• 分子结构:

  1、 摩尔折射率：72.07

  2、 摩尔体积（m³/mol）：222.1

  3、 等张比容（90.2K）：561.0

  4、 表面张力（dyne/cm）：40.6

  5、 极化率（10 ^-24cm ³）：28.57

• 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:2

  4.可旋转化学键数量:5

  5.互变异构体数量:2

  6.拓扑分子极性表面积26.3

  7.重原子数量:18

  8.表面电荷:0

  9.复杂度:248

  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：白色粉末

  2. 密度（g/ml,20°C）：不确定

  3. 相对蒸汽密度（g/mL,空气=1）：不确定

  4. 熔点（ºC）：100-102

  5. 沸点（ºC,常压）：不确定

  6. 沸点（ºC,13mmHg）：不确定

  7. 折射率：不确定

  8. 闪点（ºC）：不确定

  9. 比旋光度（º）：不确定

  10. 自燃点或引燃温度（ºC）：不确定

  11. 蒸气压（kPa,20ºC）：不确定

  12. 饱和蒸气压（kPa,60ºC）：不确定

  13. 燃烧热（KJ/mol）：不确定

  14. 临界温度（ºC）：不确定

  15. 临界压力（KPa）：不确定

  16. 油水（辛醇/水）分配系数的对数值：不确定

  17. 爆炸上限（%,V/V）：不确定

  18. 爆炸下限（%,V/V）：不确定

  19. 溶解性：不确定

MSDS

Name: 4 -Benzyloxypropiophenone 99% Material Safety Data Sheet Synonym: None known CAS: 4495-66-3 Section 1 - Chemical Product MSDS Name:4 -Benzyloxypropiophenone 99% Material Safety Data Sheet Synonym:None known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 4495-66-3 4'-Benzyloxypropiophenone 99 224-788-2 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: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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: 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: Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: 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: 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# 4495-66-3: 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: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: slightly beige Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 100.00 - 102.00 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C16H16O2 Molecular Weight: 240.30 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 4495-66-3 unlisted. LD50/LC50: Not available. Carcinogenicity: 4'-Benzyloxypropiophenone - 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 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# 4495-66-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 4495-66-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4495-66-3 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: 主要的刺激性影响 在皮肤上面：可能引起发炎 在眼睛上面：可能引起发炎 致敏作用：没有已知的敏化影响 生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境

安全

• 危害码 (欧洲): Xi
• 安全声明 (欧洲): S24/25
• 海关编码: 2914509090

合成路线

100-39-0 70-70-2 ~98% 4495-66-3

文献：ASTRAZENECA AB; ASTRAZENECA UK LIMITED Patent: WO2007/20388 A1, 2007 ; Location in patent: Page/Page column 35; 54 ; WO 2007/020388 A1

87030-16-8 ~86% 4495-66-3

文献：Bouziane, Asmae; Helou, Marion; Carboni, Bertrand; Carreaux, Francois; Demerseman, Bernard; Bruneau, Christian; Renaud, Jean-Luc Chemistry - A European Journal, 2008 , vol. 14, # 18 p. 5630 - 5637

87030-16-8 ~% 4495-66-3 470665-13-5

文献：Helou, Marion; Renaud, Jean-Luc; Demerseman, Bernard; Carreaux, Francois; Bruneau, Christian New Journal of Chemistry, 2008 , vol. 32, # 6 p. 929 - 931

56-93-9 70-70-2 ~74% 4495-66-3 121-97-1

文献：Maras, Nenad; Polanc, Slovenko; Kocevar, Marijan Acta Chimica Slovenica, 2010 , vol. 57, # 1 p. 29 - 36

100-44-7 70-70-2 ~% 4495-66-3

文献：Viswanathan; Chaudhari Bioorganic and Medicinal Chemistry, 2006 , vol. 14, # 19 p. 6581 - 6585

637-27-4 ~% 4495-66-3

文献：Viswanathan; Kodgule; Chaudhari Bioorganic and Medicinal Chemistry Letters, 2005 , vol. 15, # 15 p. 3532 - 3535

70-70-2 ~% 4495-66-3

文献：Watanabe, Kazutoshi; Morinaka, Yasuhiro; Hayashi, Yoshio; Shinoda, Masaki; Nishi, Hiroyoshi; Fukushima, Nobuko; Watanabe, Toshiaki; Ishibashi, Akira; Yuki, Satoshi; Tanaka, Masahiko Bioorganic and Medicinal Chemistry Letters, 2008 , vol. 18, # 4 p. 1478 - 1483

141-52-6 100-39-0 70-70-2 ~% 4495-66-3

文献：Bockmuehl; Ehrhart; Stein Patent: US1877756 , 1929 ; Full Text Show Details I.G.Farbenind. Patent: DE581331 , 1929 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 958 Full Text Show Details I.G. Farbenind. Patent: DE552244 , 1930 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 18, p. 3043 Full Text Show Details Dow Chem. Co. Patent: US2109458 , 1936 ;

上下游产品

上游产品  7
100-39-0 70-70-2 87030-16-8 56-93-9
100-44-7 637-27-4 141-52-6
下游产品  10
111000-54-5 35081-45-9 198479-82-2 198479-63-9
198481-32-2 70-70-2 35133-39-2 198480-21-6
62437-05-2 62634-51-9

海关

海关编码	2914509090
中文概述	2914509090 含其他含氧基的酮. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 丙酮报明包装
Summary	HS:2914509090 other ketones with other oxygen function VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%