41162-19-0

• 常用中文名：2-氧代-4-苯丁基磷酸二甲酯
• 常用英文名：Dimethyl (2-oxo-4-phenylbutyl)phosphonate
• CAS号：41162-19-0
• 分子式：C₁₂H₁₇O₄P
• 分子量：256.235
• 发布时间：2018-03-23 08:00:00
• 更新时间：2024-01-09 20:15:41

名称

• 中文名: 2-氧代-4-苯丁基磷酸二甲酯
• 英文名: Dimethyl (2-oxo-4-phenylbutyl)phosphonate
• 中文别名: 2-氧基-4-苯基丁基膦酸二甲酯
• 英文别名: Dimethyl (2-oxo-4-phenylbutyl)phosphonate; 1-dimethoxyphosphoryl-4-phenylbutan-2-one; Phosphonic acid, P-(2-oxo-4-phenylbutyl)-, dimethyl ester; MFCD02093040

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 362.7±25.0 °C at 760 mmHg
• 熔点: 120-122 (0.5 MMHG)ºC
• 分子式: C₁₂H₁₇O₄P
• 分子量: 256.235
• 闪点: 186.8±43.5 °C
• 精确质量: 256.086456
• PSA: 62.41000
• LogP: 1.46
• 外观性状: 透明黄色液体
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.494
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：64.72

  2、 摩尔体积（m³/mol）：222.2

  3、 等张比容（90.2K）：559.5

  4、 表面张力（dyne/cm）：40.1

  5、 极化率（10 ^-24cm ³）：25.65

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.1

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:7

  5.互变异构体数量:3

  6.拓扑分子极性表面积52.6

  7.重原子数量:17

  8.表面电荷:0

  9.复杂度:276

  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：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：无可用

  5. 沸点（ºC,常压）：120-122/0.5mmHg

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：>110

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: Dimethyl (2-oxo-4-phenylbutyl)phosphonate tech. 85% Material Safety Data Sheet Synonym: None Known CAS: 41162-19-0 Section 1 - Chemical Product MSDS Name:Dimethyl (2-oxo-4-phenylbutyl)phosphonate tech. 85% Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 41162-19-0 Dimethyl (2-oxo-4-phenylbutyl)phosphon 85% 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. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid. Skin: In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse. Ingestion: If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid. Inhalation: If inhaled, remove to fresh air. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Store in a cool, dry place. 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# 41162-19-0: 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: Clear liquid Color: yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 120-122 deg C @ 0.5mmg 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: C12H17O4P Molecular Weight: 256.0904 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not currently available. Conditions to Avoid: None reported. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Phosphine, carbon monoxide, oxides of phosphorus, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 41162-19-0 unlisted. LD50/LC50: Not available. Carcinogenicity: Dimethyl (2-oxo-4-phenylbutyl)phosphonate - 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: Not regulated. Hazard Class: UN Number: Packing Group: IMO Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: RID/ADR Shipping Name: Not regulated. Hazard Class: UN Number: Packing group: 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# 41162-19-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 41162-19-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 41162-19-0 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: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 24/25
• 海关编码: 2931900090

合成路线

103-25-3 756-79-6 ~95% 41162-19-0

文献：Kirsch, Stefan F.; Klahn, Philipp; Menz, Helge Synthesis, 2011 , # 22 art. no. T78511SS, p. 3592 - 3603

2021-28-5 756-79-6 ~% 41162-19-0

文献：May and Baker Limited Patent: US4088695 A1, 1978 ;

140-10-3 ~% 41162-19-0

文献：DeLong, Mitchell A.; Amburgey, Jack; Taylor, Cynthia; Wos, John A.; Soper, David L.; Wang, Yili; Hicks, Renee Bioorganic and Medicinal Chemistry Letters, 2000 , vol. 10, # 14 p. 1519 - 1522

352276-27-8 121-45-9 ~60% 41162-19-0

文献：Harikrishna; Mohan, H. Rama; Dubey; Shankar; Subbaraju, Gottumukkala V. Synthetic Communications, 2012 , vol. 42, # 9 p. 1288 - 1305

501-52-0 ~% 41162-19-0

文献：DeLong, Mitchell A.; Amburgey, Jack; Taylor, Cynthia; Wos, John A.; Soper, David L.; Wang, Yili; Hicks, Renee Bioorganic and Medicinal Chemistry Letters, 2000 , vol. 10, # 14 p. 1519 - 1522

2550-26-7 ~% 41162-19-0

文献：Harikrishna; Mohan, H. Rama; Dubey; Shankar; Subbaraju, Gottumukkala V. Synthetic Communications, 2012 , vol. 42, # 9 p. 1288 - 1305

31984-10-8 ~% 41162-19-0

文献：Harikrishna; Mohan, H. Rama; Dubey; Shankar; Subbaraju, Gottumukkala V. Synthetic Communications, 2012 , vol. 42, # 9 p. 1288 - 1305

4202-14-6 100-44-7 ~% 41162-19-0

文献：Grieco,P.A.; Pogonowski,C.S. Journal of the American Chemical Society, 1973 , vol. 95, # 9 p. 3071 - 3072

上下游产品

上游产品  10
103-25-3 756-79-6 2021-28-5 140-10-3
352276-27-8 121-45-9 501-52-0 2550-26-7
31984-10-8 4202-14-6
下游产品  9
41639-83-2 41639-74-1 130209-82-4 130273-87-9
130209-76-6 155206-00-1 55076-60-3 55444-68-3
41639-72-9

海关

海关编码	2931900090
中文概述	2931900090. 其他有机-无机化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 最惠国关税:6.5%. 普通关税:30.0%
Summary	2931900090. other organo-inorganic compounds. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:6.5%. General tariff:30.0%