140675-42-9

• 常用中文名：1-(3,5-二氟-2-羟基苯)乙酮
• 常用英文名：3,5-Difluoro-2-hydroxyacetophenone
• CAS号：140675-42-9
• 分子式：C₈H₆F₂O₂
• 分子量：172.129
• 发布时间：2018-09-20 15:16:42
• 更新时间：2024-01-10 09:47:51

名称

• 中文名: 3,5-二氟-2-羟基苯乙酮
• 英文名: 3',5'-Difluoro-2'-hydroxyacetophenone
• 中文别名: 1-(3,5-二氟-2-羟基苯基)-1-乙酮; 1-(3,5-二氟-2-羟苯基)乙酮; 3',5'-二氟-2'-羟基苯乙酮
• 英文别名: MFCD00042476; Ethanone, 1-(3,5-difluoro-2-hydroxyphenyl)-; 1-(3,5-Difluoro-2-hydroxyphenyl)ethanone; 1-(3,5-Difluoro-2-hydroxyphenyl)-1-ethanone; 3',5'-Difluoro-2'-hydroxyacetophenone; QR BF DF FV1; 3′,5′-Difluoro-2′-hydroxyacetophenone; 1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-one; 1-Acetyl-3,5-difluoro-2-hydroxybenzene; 3,5-Difluoro-2-hydroxyacetophenone

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 220.8±35.0 °C at 760 mmHg
• 熔点: 53-55°C
• 分子式: C₈H₆F₂O₂
• 分子量: 172.129
• 闪点: 87.3±25.9 °C
• 精确质量: 172.033585
• PSA: 37.30000
• LogP: 2.62
• 蒸汽压: 0.1±0.5 mmHg at 25°C
• 折射率: 1.509
• 储存条件: 室温，干燥密封
• 分子结构:

  1、摩尔折射率：38.15

  2、摩尔体积（cm³/mol）：127.8

  3、等张比容（90.2K）：321.7

  4、表面张力（dyne/cm）：40.1

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：15.12

  7、单一同位素质量：172.033586 Da

  8、标称质量：172 Da

  9、平均质量：172.1288 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:1

  5.互变异构体数量:7

  6.拓扑分子极性表面积37.3

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:184

  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：未确定

  2. 密度（g/mL,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：53-55

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,KPa）：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（Pa,20ºC）：未确定

  12. 饱和蒸气压（KPa,20ºC）：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: 1-(3 5-Difluoro-2-hydroxyphenyl)ethan-1-one 97% Material Safety Data Sheet Synonym: 3,5-Difluoro-2-hydroxyacetophenon CAS: 140675-42-9 Section 1 - Chemical Product MSDS Name:1-(3 5-Difluoro-2-hydroxyphenyl)ethan-1-one 97% Material Safety Data Sheet Synonym:3,5-Difluoro-2-hydroxyacetophenon Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 140675-42-9 1-(3,5-Difluoro-2-hydroxyphenyl)ethan- 97% unlisted 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: Vacuum or sweep up material and place into a suitable disposal 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# 140675-42-9: 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: Solid Color: tan Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 108 - 110 deg C 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: C8H6F2O2 Molecular Weight: 172 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, bases. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide, hydrogen fluoride gas, fluorine. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 140675-42-9 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-(3,5-Difluoro-2-hydroxyphenyl)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# 140675-42-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 140675-42-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 140675-42-9 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 海关编码: 2914700090

合成路线

36914-77-9 ~% 140675-42-9

文献：Journal of Medicinal Chemistry, , vol. 49, # 22 p. 6569 - 6584

上下游产品

上游产品  1
36914-77-9
下游产品  1
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海关

海关编码	2914700090
中文概述	2914700090 其他酮及醌的卤化、磺化衍生物（包括硝化和亚硝化衍生物）. 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: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%