(4-氯苯基)(3-氟苯基)甲酮 | 46698-36-6

• 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: (4-氯苯基)(3-氟苯基)甲酮
• 英文名称: (4-chlorophenyl)(3-fluorophenyl)methanone
• 英文别名: (4-chlorophenyl)-(3-fluorophenyl)-methanone；p-Chlor-m'-fluorbenzophenon；(4-chlorophenyl)-(3-fluorophenyl)methanone
• CAS: 46698-36-6
• 化学式: C₁₃H₈ClFO
• 分子量: 234.657
• InChiKey: FIFXBQVRZOTUNN-UHFFFAOYSA-N

物化性质

• 沸点：
  343.4±27.0 °C(Predicted)
• 密度：
  1.277±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914700090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (4-Chlorophenyl)(3-fluorophenyl)methanone
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-Chlorophenyl)(3-fluorophenyl)methanone
CAS number: 46698-36-6

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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: C13H8ClFO
Molecular weight: 234.7

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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 chloride, 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：

  5-溴嘧啶 、 (4-氯苯基)(3-氟苯基)甲酮 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 以30%的产率得到(4-chlorophenyl)(3-fluorophenyl)pyrimidin-5-yl methanol
  参考文献：
  名称：

  Aromatase inhibition by 5-substituted pyrimidines and dihydropyrimidines

  摘要：

  The inhibition of estrogen biosynthesis has been suggested to be an effective treatment of hormone-dependent diseases, particularly breast cancer. Several series of 5-substituted pyrimidine derivatives have been synthesized and tested for their ability to inhibit the enzyme aromatase (estrogen synthetase). Compounds were evaluated in an in vitro assay that measured the inhibition of rat ovarian microsomal aromatase activity. Greatest inhibitory activity was achieved in the cases of diarylpyrimidinemethanols and diarylpyrimidinyl methanes which were substituted in the 4- and 4'-positions with electron-withdrawing substituents, particularly Cl.

  DOI：

  10.1021/jm00391a016
• 作为产物：
  描述：

  间氟苯甲酸 在 aluminum (III) chloride 、 氯化亚砜 作用下， 生成 (4-氯苯基)(3-氟苯基)甲酮
  参考文献：
  名称：

  Analogues of Fenarimol Are Potent Inhibitors of Trypanosoma cruzi and Are Efficacious in a Murine Model of Chagas Disease

  摘要：

  We report the discovery of nontoxic fungicide fenarimol (1) as an inhibitor of Trypanosoma cruzi (T. cruzi), the causative agent of Chagas disease, and the results of structure-activity investigations leading to potent analogues with low nM IC(50)s in a T. cruzi whole cell in vitro assay. Lead compounds suppressed blood parasitemia to virtually undetectable levels after once daily oral dosing in mouse models of T. cruzi infection. Compounds are chemically tractable, allowing rapid optimization of target biological activity and drug characteristics. Chemical and biological studies undertaken in the development of the fenarimol series toward the goal of delivering a new drug candidate for Chagas disease are reported.

  DOI：

  10.1021/jm2015809

文献信息

• Iron-catalyzed carbonylation of aryl halides with arylborons using stoichiometric chloroform as the carbon monoxide source
  作者：Hongyuan Zhao、Hongyan Du、Xiaorong Yuan、Tianjiao Wang、Wei Han

  DOI：10.1039/c6gc02158a

  日期：——

  A general iron-catalyzed carbonylative Suzuki-Miyaura coupling of aryl halides with arylborons is reported, using stoichiometric CHCl3 as the CO source. The high efficiency, economy, selectivity, and operational simplicity of this...

  据报道，使用化学计量的CHCl3作为一氧化碳源，一般的铁催化的芳基卤化物与芳基硼的羰基化Suzuki-Miyaura偶联反应。该解决方案的高效，经济，选择性和操作简便性...
• Transition-metal-free, ambient-pressure carbonylative cross-coupling reactions of aryl halides with potassium aryltrifluoroborates
  作者：Fengli Jin、Wei Han

  DOI：10.1039/c5cc01968k

  日期：——

  We disclose an unprecedented transition-metal-free carbonylative cross coupling of aryl halides with potassium aryl trifluoroborates even at atmospheric pressure of carbon monoxide. This protocol is efficient, operationally simple, and shows...

  我们公开了空前的无过渡金属的芳基卤化物与芳基三氟硼酸钾的无过渡金属羰基交叉偶合，即使在一氧化碳的大气压下也是如此。该协议高效，操作简单，并显示...
• SUBSTITUTED IMIDAZOPYR- AND IMIDAZOTRI-AZINES
  申请人：Crew Andrew P.

  公开号：US20090286768A1

  公开（公告）日：2009-11-19

  Fused pyridine-based bicyclic compounds having the structure of Formula I, as defined herein, pharmaceutically acceptable salts thereof, preparation, compositions, and disease treatment therewith. This abstract does not define or limit the invention.

  基于融合吡啶的双环化合物具有如下所定义的结构，其药学上可接受的盐，制备方法，组合物及其用于疾病治疗。本摘要不定义或限制该发明。
• [EN] DOPAMINE D2 RECEPTOR LIGANDS<br/>[FR] LIGANDS DU RÉCEPTEUR D2 DE LA DOPAMINE
  申请人：BROAD INST INC

  公开号：WO2016100823A1

  公开（公告）日：2016-06-23

  The present invention relates to novel dopamine D2 receptor ligands. The invention further relates to functionally-biased dopamine D2 receptor ligands and the use of these compounds for treating or preventing central nervous system and systemic disorders associated with dysregulation of dopaminergic activity.

  本发明涉及新型多巴胺D2受体配体。本发明进一步涉及功能偏倚的多巴胺D2受体配体以及利用这些化合物治疗或预防与多巴胺活性失调相关的中枢神经系统和全身性疾病。
• Piperidine derivatives and their use as modulators of chemokine receptor activity (especially ccr5)
  申请人：Cumming John

  公开号：US20050014788A1

  公开（公告）日：2005-01-20

  Compounds of formula (I): compositions comprising them, processes for preparing them and their use in medical therapy (for example modulating CCR5 receptor activity in a warm blooded animal).

  公式（I）的化合物：包含它们的组合物，制备它们的过程以及它们在医学疗法中的应用（例如在温血动物中调节CCR5受体活性）。