3-氟苯基丙酮 | 1737-19-5

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酮
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-氟苯基丙酮
• 中文别名: 间氟苯基丙酮；1-(3-氟苯基)-2-丙酮
• 英文名称: (3-fluorophenyl)acetone
• 英文别名: 1-(3-fluorophenyl)propan-2-one；1-(3-Fluorphenyl)-2-propanon；3-Fluorophenylacetone
• CAS: 1737-19-5
• 化学式: C₉H₉FO
• mdl: MFCD00061144
• 分子量: 152.168
• InChiKey: UWCPYXSRCQVABG-UHFFFAOYSA-N

物化性质

• 沸点：
  53-54 °C(Press: 0.1 Torr)
• 密度：
  1.1028 (estimate)
• 溶解度：
  易溶于氯仿、乙酸乙酯。
• 稳定性/保质期：

  常温常压下稳定，应避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT, FLAMMABLE
• 危险品标志：
  F,Xi
• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38
• 海关编码：
  2914700090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  请将容器密封保存，并存放在阴凉、干燥处。

SDS

Name:	3-Fluorophenylacetone 98% Material Safety Data Sheet
Synonym:	None Known
CAS:	1737-19-5

Section 1 - Chemical Product MSDS Name:3-Fluorophenylacetone 98% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1737-19-5	3-Fluorophenylacetone	98%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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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.

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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:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
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.

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
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:
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.

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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.

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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# 1737-19-5: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: yellow-green
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C9H9FO
Molecular Weight: 152.17

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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:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1737-19-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Fluorophenylacetone - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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# 1737-19-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1737-19-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1737-19-5 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

反应信息

• 作为反应物：
  描述：

  3-氟苯基丙酮 在 三氯化铝 盐酸 、 溴 作用下， 以 氟苯 、 甲苯 为溶剂， 生成 1-(m-Fluorophenyl)-1-(p-fluorophenyl)-2-propanone
  参考文献：
  名称：

  Substituted 3-benzhydrylthiazolo(3,2-a)pyrimidines

  摘要：

  本公开说明了替代的3-苯乙基噻唑(3,2-a)吡啶，其作为利尿剂有用。

  公开号：

  US04325955A1
• 作为产物：
  描述：

  1-(m-fluorophenyl)-1-cyanoacetone 在 盐酸 、 溶剂黄146 作用下， 生成 3-氟苯基丙酮
  参考文献：
  名称：

  芳香族氨基酸羟化酶抑制剂。1.卤代苯丙氨酸。

  摘要：

  DOI：

  10.1021/jm00300a004

文献信息

• Thioether-linked dihydropyrrol-2-one analogues as PqsR antagonists against antibiotic resistant Pseudomonas aeruginosa
  作者：Shekh Sabir、Dittu Suresh、Sujatha Subramoni、Theerthankar Das、Mohan Bhadbhade、David StC. Black、Scott A. Rice、Naresh Kumar

  DOI：10.1016/j.bmc.2020.115967

  日期：2021.2

  Pseudomonas quinolone system (pqs) is one of the key quorum sensing systems in antibiotic-resistant P. aeruginosa and is responsible for the production of virulence factors and biofilm formation. Thus, synthetic small molecules that can target the PqsR (MvfR) receptor can be utilized as quorum sensing inhibitors to treat P. aeruginosa infections. In this study, we report the synthesis of novel thioether-linked

  的假单胞菌喹诺酮系统（PQS）是抗生素抗性的关键群体感应系统的一个铜绿假单胞菌和是负责生产的毒力因子和生物膜形成。因此，可以靶向 PqsR (MvfR) 受体的合成小分子可用作群体感应抑制剂来治疗铜绿假单胞菌感染。在这项研究中，我们报告了新型硫醚连接的二氢吡咯-2-one (DHP) 类似物作为 PqsR 拮抗剂的合成。含有 2-巯基吡啶键的化合物7g在铜绿假单胞菌中有效抑制pqs系统，IC 50为 32 µMPAO1。此外，这些抑制剂在不影响浮游生物生长的情况下显着减少了细菌聚集和生物膜形成。分子对接研究表明，这些抑制剂作为竞争性拮抗剂与 MvfR 的配体结合域结合。
• Dihydropyrrolones as bacterial quorum sensing inhibitors
  作者：Basmah Almohaywi、Tsz Tin Yu、George Iskander、Daniel S.H. Chan、Kitty K.K. Ho、Scott Rice、David StC. Black、Renate Griffith、Naresh Kumar

  DOI：10.1016/j.bmcl.2019.03.004

  日期：2019.5

  through quorum sensing (QS), which is an intercellular communication system mediated by the binding of signaling molecules to QS receptors such as LasR. In this study, a range of dihydropyrrolone (DHP) analogues were synthesized via the lactone-lactam conversion of lactone intermediates. The synthesized compounds were tested for their ability to inhibit QS, biofilm formation and bacterial growth of

  细菌通过群体感应（QS）调节其致病性和生物膜形成，群体感应是一种细胞间通讯系统，通过信号分子与QS受体（例如LasR）的结合而介导。在这项研究中，通过内酯中间体的内酯-内酰胺转化合成了一系列二氢吡咯烷酮（DHP）类似物。测试了合成的化合物抑制铜绿假单胞菌的QS，生物膜形成和细菌生长的能力。这些化合物也停靠在LasR晶体结构中，以合理化所观察到的结构-活性关系。在这项研究中鉴定出的最具活性的化合物是化合物9i，在31.25 µM时QS抑制率为63.1％，在250 µM时生物膜减少了60％，对细菌细胞的生长只有中等毒性。
• [EN] NAPHT- 2 -YLACETIC ACID DERIVATIVES TO TREAT AIDS<br/>[FR] DÉRIVÉS D'ACIDE NAPHT-2-YLACÉTIQUE DANS LE TRAITEMENT DU SIDA
  申请人：GILEAD SCIENCES INC

  公开号：WO2012003497A1

  公开（公告）日：2012-01-05

  The invention provides compounds of formula (I): or a salt thereof as described herein. The invention also provides pharmaceutical compositions comprising a compound of formula I, processes for preparing compounds of formula (I), intermediates useful for preparing compounds of formula I and therapeutic methods for treating the proliferation of the HIV virus, treating AIDS or delaying the onset of AIDS or ARC symptoms in a mammal using compounds of formula (I).

  这项发明提供了如下式（I）的化合物或其盐。该发明还提供了包括如下式I的化合物的药物组合物，制备如下式（I）化合物的方法，用于制备如下式I化合物的有用中间体，以及使用如下式（I）化合物治疗HIV病毒的增殖、治疗艾滋病或延缓哺乳动物发生艾滋病或ARC症状的治疗方法。
• [EN] TRICYCLIC DEGRADERS OF IKAROS AND AIOLOS<br/>[FR] AGENTS DE DÉGRADATION TRICYCLIQUES D'IKAROS ET D'AIOLOS
  申请人：C4 THERAPEUTICS INC

  公开号：WO2020210630A1

  公开（公告）日：2020-10-15

  Tricyclic cereblon binders for the degradation of Ikaros or Aiolos by the ubiquitin proteasome pathway for therapeutic applications are described.

  三环脑蛋白结合剂通过泛素蛋白酶体途径降解Ikaros或Aiolos以用于治疗应用的描述。
• [EN] S PIRO [CHROMAN - 4, 4 ' - IMIDAZOL] ONES AS BETA - SECRETASE INHIBITORS<br/>[FR] SPIRO[CHROMANE-4,4'-IMIDAZOL]ONES EN TANT QU'INHIBITEURS DE BÊTA-SÉCRÉTASE
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2011072064A1

  公开（公告）日：2011-06-16

  The invention provides novel spirochroman compounds of Formulas I and II that inhibit β-secretase cleavage of APP and are useful as therapeutic agents for treating neurodegenerative diseases.

  这项发明提供了Formula I和Formula II的新型螺环色苷化合物，可以抑制APP的β-分泌酶裂解，并可用作治疗神经退行性疾病的治疗剂。

表征谱图