63876-46-0

• 常用中文名：2,4-二羟基-3-甲氧苯基乙基酮
• 常用英文名：1-(2,4-dihydroxy-3-methylphenyl)propan-1-one
• CAS号：63876-46-0
• 分子式：C₁₀H₁₂O₃
• 分子量：180.20000
• 发布时间：2018-12-09 17:37:10
• 更新时间：2024-01-09 19:34:20

名称

• 中文名: 2,4-二羟基-3-甲氧苯基乙基酮
• 英文名: 1-(2,4-dihydroxy-3-methylphenyl)propan-1-one
• 中文别名: 2',4'-二羟基-3'-甲基苯丙酮
• 英文别名: 1-(2,4-dihydroxy-3-methyl-phenyl)-propan-1-one; 2',4'-Dihydroxy-3'-methylpropiophenone; 1-(2,4-Dihydroxy-3-methylphenyl)-1-propanone; 1-(2,4-Dihydroxy-3-methyl-phenyl)-propan-1-on

物化性质

• 密度: 1.196 g/cm3
• 沸点: 350ºC at 760 mmHg
• 熔点: 124-130ºC
• 分子式: C₁₀H₁₂O₃
• 分子量: 180.20000
• 闪点: 179.7ºC
• 精确质量: 180.07900
• PSA: 57.53000
• LogP: 1.99890
• 外观性状: 棕色结晶粉末
• 折射率: 1.571
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

• 稳定性:

  远离氧化物。

• 分子结构:

  1、 摩尔折射率：49.50

  2、 摩尔体积（m³/mol）：150.6

  3、 等张比容（90.2K）：4399.9

  4、 表面张力（dyne/cm）：49.7

  5、 极化率（10^-24cm³）：19.62

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.3

  2.氢键供体数量:2

  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:21

  6.拓扑分子极性表面积57.5

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:191

  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：棕色结晶性粉末。

  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）：124-130

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：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：未确定 。

MSDS

Name: 2 4 -Dihydroxy-3 -Methylpropiophenone 98 % Material Safety Data Sheet Synonym: None CAS: 63876-46-0 Section 1 - Chemical Product MSDS Name:2 4 -Dihydroxy-3 -Methylpropiophenone 98 % Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 63876-46-0 2',4'-Dihydroxy-3'-Methylpropiophenone 98% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Inhalation: Causes 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. Immediately 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: 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 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. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse. 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# 63876-46-0: 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: 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: off-white powder Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 128 - 130 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: C10H12O3 Molecular Weight: 180.08 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Incompatible materials, dust generation, excess heat. 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# 63876-46-0 unlisted. LD50/LC50: Not available. Carcinogenicity: 2',4'-Dihydroxy-3'-Methylpropiophenone - 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: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 37/39 Wear suitable 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# 63876-46-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 63876-46-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 63876-46-0 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: 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
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37-S39
• 海关编码: 2914400090

合成路线

608-25-3 79-03-8 ~% 63876-46-0

文献：Journal of Medicinal Chemistry, , vol. 47, # 18 p. 4595 - 4599

608-25-3 123-62-6 ~85% 63876-46-0

文献：Carter, Rachel H.; Garson, Mary J.; Hill, Robert A.; Staunton, James; Sunter, David C. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981 , p. 471 - 479

608-25-3 107-12-0 ~% 63876-46-0

文献：Journal of the Chemical Society, , p. 245

7647-01-0 60-29-7 608-25-3 107-12-0 ~% 详细

文献：Journal of the Chemical Society, , p. 245

海关

海关编码	2914400090
中文概述	2914400090 其他酮醇及酮醛。监管条件:无。增值税率:17.0%。退税率:9.0%。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	2914400090 other ketone-alcohols and ketone-aldehydes。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%