6921-64-8

• 常用中文名：2'-羟基-4'-甲基苯乙酮
• 常用英文名：2'-Hydroxy-4'-methylacetophenone
• CAS号：6921-64-8
• 分子式：C₉H₁₀O₂
• 分子量：150.17400
• 相关类别： 研究领域 其他
• 发布时间：2018-04-25 08:00:00
• 更新时间：2024-01-02 18:03:07
• 2'-Hydroxy-4'-methylacetophenone 是从韩国当归 (Angelicae koreana) 的根部分离出来的酚类化合物,具有杀螨活性[1],可用于合成 4’-methyl-2’-[(p-tolylsulfonyl) oxy] acetophenone[2]。

名称

• 中文名: 2′-羟基-4′-甲基苯乙酮
• 英文名: 1-(2-Hydroxy-4-methylphenyl)ethanone
• 中文别名: 2'-羟基-4'-甲基苯乙酮; 2’-羟基-4’-甲基苯乙酮
• 英文别名: EINECS 230-040-6; 1-(2-hydroxy-4-methylphenyl)ethanone; MFCD00100559; 2'-Hydroxy-4'-methylacetophenone

物化性质

• 密度: 1.08 g/mL at 25 °C(lit.)
• 沸点: 245 °C(lit.)
• 熔点: 45-48ºC
• 分子式: C₉H₁₀O₂
• 分子量: 150.17400
• 闪点: >230 °F
• 精确质量: 150.06800
• PSA: 37.30000
• LogP: 1.90320
• 外观性状: 黑色液体
• 折射率: n20/D 1.565(lit.)
• 储存条件: 室温
• 稳定性:

  常温常压下稳定，避免强氧化剂

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.2

  2.氢键供体数量:1

  3.氢键受体数量:2

  4.可旋转化学键数量:1

  5.互变异构体数量:21

  6.拓扑分子极性表面积37.3

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:154

  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：液体

  2. 密度（g/mLat 25°C）：1.08

  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）：未确定

  6. 沸点（ºC,760mmHg）：245

  7. 折射率（n20/D）：1.565

  8. 闪点（ºC）：110

  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（mmHg,37ºC）：未确定

  12. 饱和蒸气压（kPa,114.4 ºC）：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（MPa）：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

生物活性

• 描述: 2'-Hydroxy-4'-methylacetophenone 是从韩国当归 (Angelicae koreana) 的根部分离出来的酚类化合物,具有杀螨活性[1],可用于合成 4’-methyl-2’-[(p-tolylsulfonyl) oxy] acetophenone[2]。
• 相关类别:
  信号通路 >> 其他 >> 其他
  研究领域 >> 其他
  天然产物 >> 酚类
• 参考文献:

  [1]. Oh MS, et al. Acaricidal toxicity of 2'-hydroxy-4'-methylacetophenone isolated from Angelicae koreana roots and structure-activity relationships of its derivatives. J Agric Food Chem. 2012 Apr 11;60(14):3606-11.

  [2]. De Meyer N, et al. 4'-Hydroxy-3-methoxyflavones with potent antipicornavirus activity. J Med Chem. 1991 Feb;34(2):736-46.

MSDS

Name: 1-(2-Hydroxy-4-methylphenyl)ethan-1-one 97% Material Safety Data Sheet Synonym: CAS: 6921-64-8 Section 1 - Chemical Product MSDS Name:1-(2-Hydroxy-4-methylphenyl)ethan-1-one 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 6921-64-8 1-(2-Hydroxy-4-methylphenyl)ethan-1-on 97% 230-040-6 Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes 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. 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. 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: 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# 6921-64-8: 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: black Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 245 deg C @760mmHg Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: > 110 deg C (> 230.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: 1.08 Molecular Formula: C9H10O2 Molecular Weight: 150 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, acid chlorides. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 6921-64-8 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-(2-Hydroxy-4-methylphenyl)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: 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 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 6921-64-8: No information available. Canada CAS# 6921-64-8 is listed on Canada's NDSL List. CAS# 6921-64-8 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 6921-64-8 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: Eyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36-S37/39
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2914501900

合成路线

海关

海关编码	2914501900
中文概述	2914501900 其他酮酚。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	2914501900 other ketone-phenols。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%