3,5-二氟-2-羟基苯乙酮 | 140675-42-9

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3,5-二氟-2-羟基苯乙酮
• 中文别名: 3',5'-二氟-2'-羟基苯乙酮；1-(3,5-二氟-2-羟基苯基)-1-乙酮；1-(3,5-二氟-2-羟苯基)乙酮；1-(3,5-二氟-2-羟基苯)乙-1-酮
• 英文名称: 1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-one
• 英文别名: 1-(3,5-difluoro-2-hydroxyphenyl)ethanone；3',5'-difluoro-2'-hydroxyacetophenone；(3,5-difluoro-2-hydroxy-phenyl)-ethanone
• CAS: 140675-42-9
• 化学式: C₈H₆F₂O₂
• mdl: MFCD00042476
• 分子量: 172.131
• InChiKey: MCDJUVXLLXTCFP-UHFFFAOYSA-N

物化性质

• 熔点：
  53-55°C
• 沸点：
  220.8±35.0 °C(Predicted)
• 密度：
  1.346±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2914700090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温下应存放在干燥且密封的容器中。

SDS

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

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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

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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.

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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.

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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.

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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.

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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.

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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.

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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

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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

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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.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

应用1-(3,5-二氟-2-羟基苯)乙-1-酮可作为有机合成中间体和医药中间体，主要应用于实验室研发和化工生产过程。

反应信息

• 作为反应物：
  描述：

  3,5-二氟-2-羟基苯乙酮 在 copper(ll) bromide 作用下， 生成 3,5-Difluoro-2-hydroxyphenacyl bromide
  参考文献：
  名称：

  光酶法对映选择性合成含氧苯并稠合杂环化合物

  摘要：

  将光催化和生物催化相结合，可以重新利用“烯”还原酶 GluER，实现苯并稠合杂环的对映选择性合成，并且在蛋白质工程化后，可以高产率地专门提供各种苯并氧杂环庚酮、色满酮和茚满酮，并具有良好至优异的对映选择性。胶水。

  DOI：

  10.1002/anie.202311762
• 作为产物：
  描述：

  2,4-二氟-6-碘苯酚 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 对甲苯磺酸 、 三乙胺 作用下， 以 乙醇 、 水 、 乙腈 为溶剂， 反应 120.0h， 生成 3,5-二氟-2-羟基苯乙酮
  参考文献：
  名称：

  多氟邻羟基苯乙酮的合成-3-亚苄基-2-苯基苯并吡喃-4-酮的便利前体

  摘要：

  据报道，一种简单有效的合成氟化邻羟基苯乙酮的方法，收率很好。我们介绍了一种简便的方法，该方法是通过引入和随后用对甲苯磺酸一水合物水解TIPS-C≡C-部分来用MeC（= O）-基团替换邻碘苯酚中的碘原子。所得化合物可以用作合成多氟化3-亚苄基-2-苯基苯并二氢-4-酮衍生物的前体，这些衍生物作为评估其药理性质的目的而受到关注。

  DOI：

  10.1016/j.jfluchem.2019.109435

文献信息

• [EN] ROR-GAMMA INHIBITORS<br/>[FR] INHIBITEURS DE ROR-GAMMA
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2019063748A1

  公开（公告）日：2019-04-04

  The present invention relates to compounds of formula I and pharmaceutical compositions comprising compounds of formula I. Compounds of Formula I are useful in treatment of inflammatory, metabolic or autoimmune diseases which are mediated by RORy.

  本发明涉及公式I的化合物和包含公式I化合物的药物组合物。公式I的化合物在治疗由RORγ介导的炎症性、代谢性或自身免疫性疾病方面是有用的。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：UCL BUSINESS LTD

  公开号：WO2020043866A1

  公开（公告）日：2020-03-05

  A compound for use in the treatment of a disease ameliorated by the inhibition of Notum of formula (I): (I)

  一种用于治疗通过抑制公式（I）中的Notum改善的疾病的化合物：（I）
• [EN] CHROMENE DERIVATIVES AND USE THEREOF AS HIF HYDROXYLASE ACTIVITY INHIBITORS<br/>[FR] DÉRIVÉS DE CHROMÈNE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'ACTIVITÉ DE L'HYDROXYLASE HIF
  申请人：FIBROGEN INC

  公开号：WO2009100250A1

  公开（公告）日：2009-08-13

  The present invention relates to novel compounds of formula (I), methods, and compositions capable of decreasing HIF hydroxylase activity, thereby increasing the stability and/or activity of hypoxia inducible factor (HIF).

  本发明涉及公式（I）的新化合物，以及能够降低HIF羟化酶活性的方法和组合物，从而增加缺氧诱导因子（HIF）的稳定性和/或活性。
• TRPV1 Antagonists
  申请人：AbbVie Inc.

  公开号：US20130158067A1

  公开（公告）日：2013-06-20

  Disclosed herein are compounds of formula (I): or pharmaceutically acceptable salts thereof, wherein X 1 , L, R x , R y , R z , A, m, n, p, q, s, and positions a and b are as defined in the specification. Compositions comprising such compounds and methods for treating conditions and disorders using such compounds and compositions are also disclosed.

  披露于此的是公式（I）的化合物： 或其药用可接受的盐，其中X 1 ，L，R x ，R y ，R z ，A，m，n，p，q，s，以及位置a和b如说明书所述定义。还披露了包含此类化合物的组合物以及使用此类化合物和组合物治疗状况和失调的方法。
• [EN] MODULATORS OF STIMULATOR OF INTERFERON GENES (STING)<br/>[FR] MODULATEURS DU STIMULATEUR DES GÈNES DE L'INTERFÉRON (SING)
  申请人：RYVU THERAPEUTICS S A

  公开号：WO2019238786A1

  公开（公告）日：2019-12-19

  The present invention relates to compounds of formula (I) and salts, stereoisomers, tautomers or N-oxides thereof that are useful as modulators of STING (Stimulator of Interferon Genes). The present invention further relates to the compounds of formula (I) for use as a medicament and to a pharmaceutical composition comprising said compounds.

  本发明涉及式(I)化合物及其作为STING（干扰素基因刺激剂）调节剂的盐、立体异构体、互变异构体或N-氧化物。本发明进一步涉及式(I)化合物作为药物的应用以及包含该化合物的药物组合物。