4-(3-fluorophenyl)phenol | 64465-61-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(3-fluorophenyl)phenol
• CAS: 64465-61-8
• 化学式: C₁₂H₉FO
• 分子量: 188.201
• InChiKey: FJMDMKNUDRMOCB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2907199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(3-Fluorophenyl)phenol
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(3-Fluorophenyl)phenol
CAS number: 64465-61-8

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C12H9FO
Molecular weight: 188.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-(3-fluorophenyl)phenol 在 盐酸 、 溴 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 乙二醇二甲醚 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 185.33h， 生成 3'-fluoro-3-(6-(trifluoromethyl)pyridin-3-yl)-[1,1'-biphenyl]-4-ol
  参考文献：
  名称：

  HETEROARYL DERIVATIVES AND USES THEREOF

  摘要：

  本发明涉及抗疟疾化合物及其用于对抗疟原虫属Plasmodium的使用，包括对抗药物耐药Plasmodia菌株的使用。本发明还涉及含有这种化合物的组合物以及制备这些化合物的方法。

  公开号：

  US20140135320A1
• 作为产物：
  描述：

  3-氟-4-甲氧基联苯 在 Cunninghamella elegans 作用下， 以 二甲基亚砜 为溶剂， 反应 72.0h， 生成 4-(3-fluorophenyl)phenol
  参考文献：
  名称：

  A convenient chemical-microbial method for developing fluorinated pharmaceuticals

  摘要：

  大部分药物含有氟元素，在药物开发过程中，选择氟元素的加入位置可能是一个有益的环节。在这里，我们描述了初始实验，旨在开发一种通用方法，选择前药分子上最佳的氟化位置，以提高代谢稳定性。通过含有细胞色素P450的真菌和细菌分别对几种联苯衍生物进行转化，这些细胞色素P450模拟了体内的氧化过程，从而确定了氧化位置。随后，利用适当的铃木-宫浦偶联反应合成了氟化联苯衍生物，将氟原子置于预定微生物氧化的位置；这些氟化联苯衍生物与微生物共培养，并评估了氧化程度。结果显示，联苯-4-羧酸被Cunninghamella elegans完全转化为4′-羟基联苯-4-羧酸，但4′-氟代衍生物保持不变，证明了微生物氧化-化学氟化的概念。2′-氟代和3′-氟代联苯-4-羧酸也能被转化，但速度比未氟化的联苯羧酸衍生物慢。因此，可以通过体外方法确定最容易氧化的位置，然后进行氟化，迭代设计代谢半衰期更长的化合物，无需依赖大量的动物研究。

  DOI：

  10.1039/c2ob27140k

文献信息

• 1-Heteroarylpropan-2-ones as inhibitors of fatty acid amide hydrolase: Studies on structure-activity relationships and metabolic stability
  作者：Stefan Zahov、David Garzinsky、Walburga Hanekamp、Matthias Lehr

  DOI：10.1016/j.bmc.2016.11.025

  日期：2017.2

  The serine hydrolase fatty acid amide hydrolase (FAAH) catalyzes the degradation of the endocannabinoid anandamide, which possesses analgesic and anti-inflammatory effects. A new series of 1-heteroarylpropan-2-ones was synthesized and evaluated for FAAH inhibition. Structure-activity relationship studies revealed that 1H-benzotriazol-1-yl, 1H-7-azabenzotriazol-1-yl, 1H-tetrazol-1-yl and 2H-tetrazol-2-yl

  丝氨酸水解酶脂肪酸酰胺水解酶（FAAH）催化内源性大麻素anandamide的降解，具有镇痛和抗炎作用。合成了一系列新的1-杂芳基丙烷-2-酮，并评估了其对FAAH的抑制作用。结构-活性关系研究表明，1 H-苯并三唑-1-基，1 H -7-氮杂苯并三唑-1-基，1 H-四唑-1-基和2 H-四唑-2-基对取代的影响最大。抑制力。此外，尝试通过在该丝氨酸反应性基团附近引入屏蔽的烷基取代基来增加这些化合物的酮官能团的有限的代谢稳定性，以降低代谢。
• 1-(5-Carboxyindol-1-yl)propan-2-one Inhibitors of Human Cytosolic Phospholipase A₂α with Reduced Lipophilicity: Synthesis, Biological Activity, Metabolic Stability, Solubility, Bioavailability, And Topical in Vivo Activity
  作者：Andreas Drews、Stefanie Bovens、Kirsten Roebrock、Cord Sunderkötter、Dirk Reinhardt、Michael Schäfers、Andrea van der Velde、Alwine Schulze Elfringhoff、Jörg Fabian、Matthias Lehr

  DOI：10.1021/jm1001088

  日期：2010.7.22

  acids with 3-aryloxy-2-oxopropyl residues in position 1 were previously reported to be potent inhibitors of human cytosolic phospholipase A2α (cPLA2α). In continuation of our attempts to develop clinical active cPLA2α inhibitors, a series of structurally related indole-5-carboxylic acids with reduced lipophilicity was synthesized and tested for cPLA2α-inhibitory potency. Furthermore, the thermodynamic solubility

  在位置1 3-芳氧基-2-氧代丙基残基吲哚-5-羧酸先前报道为人类的有效抑制剂胞浆型磷脂酶甲2 α（与cPLA 2 α）。在我们试图开发临床活性与cPLA延续2 α抑制剂，具有降低的亲油性合成并用于与cPLA测试一系列结构上相关的吲哚-5-羧酸的2 α-抑制效力。此外，评估了这些化合物在大鼠肝微粒体中的热力学溶解度及其代谢稳定性。化合物36对分离的酶的IC 50为0.012μM ，是最有效的cPLA 2之一在结构活性关系研究期间出现的α抑制剂。同时，在所有新的目标化合物中，36的水溶性最高（在pH 7.4时为212μg/ mL）。尽管具有这些有利的特性，但在小鼠中口服施用36（100 mg / kg）仅会导致血浆中该物质的浓度降低。静脉注射36（10 mg / kg）后观察到非常高的血浆清除率。然而，在接触性皮炎的局部鼠模型中，36显示出明显的抗炎体内活性。
• Palladium-catalyzed direct arylation of phenols with aryl iodides
  作者：Rongrong Long、Xufei Yan、Zhiqing Wu、Zhengkai Li、Haifeng Xiang、Xiangge Zhou

  DOI：10.1039/c5ob00132c

  日期：——

  An efficient protocol of palladium-catalyzed direct para-arylation of unfunctionalized phenols with aryl iodides under mild conditions was reported.

  一种高效的钯催化直接对未官能化酚进行芳基碘化的方法在温和条件下被报道。
• [EN] HETEROARYL DERIVATIVES AND USES THEREOF<br/>[FR] DÉRIVÉS HÉTÉROARYLES ET LEURS UTILISATIONS
  申请人：JACOBUS PHARMACEUTICAL COMPANY INC

  公开号：WO2014074775A1

  公开（公告）日：2014-05-15

  The present invention relates to antimalarial compounds and their use against protozoa of the genus Plasmodium, including drug-resistant Plasmodia strains. This invention further relates to compositions containing such compounds and a process for making the compounds.

  本发明涉及抗疟疾化合物及其对疟原虫属Plasmodium的使用，包括抗药性Plasmodia菌株。本发明还涉及含有这种化合物的组合物以及制备这种化合物的过程。
• Aryl and heteroaryl compounds, compositions, and methods of use
  申请人：Mjalli M.M. Adnan

  公开号：US20050059713A1

  公开（公告）日：2005-03-17

  This invention provides aryl and heteroaryl compounds of Formula (I) as described herein, and methods of their preparation. Also provided are pharmaceutical compositions made with the compounds of Formula (I) and methods for making such compositions. Compounds of Formula (I) may be useful for treating viral infections including orthopox viruses, either alone or in combination with other therapeutic agents.

  本发明提供了公式(I)所描述的芳基和杂环芳基化合物，以及它们的制备方法。还提供了由公式(I)化合物制成的制药组合物和制备这种组合物的方法。公式(I)化合物可能有助于治疗包括正痘病毒在内的病毒感染，可以单独使用或与其他治疗剂联合使用。