4-三氟甲氧基-联苯-4-羧酸 | 728919-11-7

• 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: 4-三氟甲氧基-联苯-4-羧酸
• 中文别名: 4'-三氟甲氧基-联苯-4-羧酸
• 英文名称: 4-(4-(trifluoromethoxy)phenyl)benzoic acid
• 英文别名: 4'-Trifluoromethoxy-biphenyl-4-carboxylic acid；4-[4-(trifluoromethoxy)phenyl]benzoic acid
• CAS: 728919-11-7
• 化学式: C₁₄H₉F₃O₃
• 分子量: 282.219
• InChiKey: YZWGBLHLQLDTMZ-UHFFFAOYSA-N

物化性质

• 熔点：
  258-259.9°C

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2918990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(4-Trifluoromethoxyphenyl)benzoic acid
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-(4-Trifluoromethoxyphenyl)benzoic acid
CAS number: 728919-11-7

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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: C14H9F3O3
Molecular weight: 282.2

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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：

  4-三氟甲氧基-联苯-4-羧酸 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N'-羰基二咪唑 、 sodium hydroxide 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  联苯咪唑衍生物作为有效的抗真菌剂的发现：设计，合成和构效关系研究

  摘要：

  真菌感染由于其高发病率和高死亡率而已成为严重的医学问题。我们描述了一系列新型联苯咪唑衍生物的发现和构效关系研究（SAR），这些衍生物对白色念珠菌和新隐球菌具有优异的抗真菌活性。最有前途的化合物12f – g和19a – b表现出出色的活性，最小抑菌浓度（MIC）值在0.03125–2μg/ mL的范围内。初步机理研究表明，化合物12g的有效抗真菌活性源于对白色念珠菌中CYP51的抑制作用。。此外，化合物12g和19b对多种人细胞色素P450同工型表现出低抑制特性。在这项研究中建立的SAR和绑定模式将有助于进一步优化潜在客户。

  DOI：

  10.1016/j.bmc.2016.11.051
• 作为产物：
  描述：

  4-三氟甲氧基-联苯-4-甲醛 在 Jones reagent 作用下， 以 丙酮 为溶剂， 以77%的产率得到4-三氟甲氧基-联苯-4-羧酸
  参考文献：
  名称：

  [EN] DIHYDROOROTATE DEHYDROGENASE INHIBITORS
  [FR] INHIBITEURS DE LA DIHYDROOROTATE DÉSHYDROGÉNASE

  摘要：

  公开号：

  WO2010115736A9

文献信息

• [EN] GLYCOLATE OXIDASE INHIBITORS FOR THE TREATMENT OF DISEASE<br/>[FR] INHIBITEURS DE GLYCOLATE OXYDASE POUR LE TRAITEMENT D'UNE MALADIE
  申请人：BIOMARIN PHARM INC

  公开号：WO2020257487A1

  公开（公告）日：2020-12-24

  Described herein are compounds, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or disorders associated with a defect in glyoxylate metabolism, for example a disease or disorder associated with the enzyme glycolate oxidase (GO) or alterations in oxalate metabolism. Such diseases or disorders include, for example, disorders of glyoxylate metabolism, including primary hyperoxaluria, that are associated with production of excessive amounts of oxalate.

  本文描述了化合物、制备这种化合物的方法、含有这种化合物的药物组合物和药物，以及使用这种化合物治疗或预防与甘氧酸代谢缺陷相关的疾病或紊乱的方法，例如与甘氧酸氧化酶（GO）或草酸代谢变化相关的疾病或紊乱。这些疾病或紊乱包括与产生过多草酸相关的甘氧酸代谢紊乱，例如原发性高草酸尿症。
• Improving the metabolic stability of antifungal compounds based on a scaffold hopping strategy: Design, synthesis, and structure-activity relationship studies of dihydrooxazole derivatives
  作者：Liyu Zhao、Wenbo Yin、Yin Sun、Nannan Sun、Linfeng Tian、Yang Zheng、Chu Zhang、Shizhen Zhao、Xin Su、Dongmei Zhao、Maosheng Cheng

  DOI：10.1016/j.ejmech.2021.113715

  日期：2021.11

  l-amino alcohol derivatives exhibited high antifungal activity, but the metabolic stability of human liver microsomes in vitro was poor, and the half-life of optimal compound 5 was less than 5 min. To improve the metabolic properties of the compounds, the scaffold hopping strategy was adopted and a series of antifungal compounds with a dihydrooxazole scaffold was designed and synthesized. Compounds

  l-氨基醇衍生物具有较高的抗真菌活性，但人肝微粒体体外代谢稳定性较差，最佳化合物5的半衰期小于5 min。为改善化合物的代谢特性，采用支架跳跃策略，设计合成了一系列具有二氢恶唑支架的抗真菌化合物。二氢恶唑环上被4-苯基取代的化合物A33-A38对白色念珠菌、热带念珠菌和克氏念珠菌表现出优异的抗真菌活性，MIC值在0.03~0.25  μ之间。克/毫升。此外，化合物A33和A34在体外人肝微粒体中的代谢稳定性显着提高，半衰期分别大于145 min和59.1 min。此外，SD大鼠的药代动力学研究表明，A33具有良好的药代动力学特性，生物利用度为77.69%，半衰期（静脉给药）为9.35 h，表明A33值得进一步研究。
• Discovery of quinolone derivatives as antimycobacterial agents
  作者：Kun-Lin Liu、Fei Teng、Lu Xiong、Xiao Li、Chao Gao、Luo-Ting Yu

  DOI：10.1039/d0ra09250a

  日期：——

  6b21: MIC against M. tb H₃₇Rv = 1.2 μg mL⁻¹, MIC against drug-resistant strains = 0.9 μg mL⁻¹, solubility = 132 μg mL⁻¹, non-cytotoxicity.

  6b21：对H37Rv结核分枝杆菌的最小抑菌浓度为1.2 μg/mL，对耐药菌株的最小抑菌浓度为0.9 μg/mL，溶解度为132 μg/mL，无细胞毒性。
• ピリジニウム塩および有害生物防除剤
  申请人：日本曹達株式会社

  公开号：JP2020196702A

  公开（公告）日：2020-12-10

  【課題】有害生物防除活性等に優れるピリジニウム塩の提供。【解決手段】式（Ｉ）または式（ＩＩ）で表される化合物。（式中、Ａは、酸素原子または硫黄原子を示し、Ｘ1は、ハロゲノ基、Ｃ１〜６アルキル基等を示し、ｍは、Ｘ1の数を示し且つ０〜５のいずれかの整数であり、いずれか２つのＸ1は、一緒になって２価の炭化水素基を形成してもよく、Ｙは、単結合、Ｃ２〜６アルケニレン基等を示し、Ｑ1は、Ｃ６〜１０アリーレン基、６〜１０員環のヘテロアリーレン基等を示し、Ｑ2は、Ｃ６〜１０アリール基、５〜６員環のヘテロアリール基等を示し、Ｚq-は、対イオンを示し、ｑは、対イオンの価数を示し且つ１または２である。）【選択図】なし

  题目：提供具有优良的有害生物防治活性的吡啶盐。 解决方法：化合物由式（I）或式（II）表示。（其中，A表示氧原子或硫原子，X1表示卤素基，C1-6烷基等，m表示X1的数量，是0-5之间的任何整数，其中任何两个X1可以一起形成二价烃基，Y表示单键，C2-6烯基等，Q1表示C6-10芳基，6-10元环的杂芳基等，Q2表示C6-10芳基，5-6元环的杂芳基等，Zq-表示离子对，q表示离子对的价数，是1或2。）【选择图】无。
• PYRIDINIUM SALT AND PEST CONTROL AGENT
  申请人：Nippon Soda Co., Ltd.

  公开号：US20200275655A1

  公开（公告）日：2020-09-03

  A compound represented by formula (I) or formula (II): wherein, A represents an oxygen atom or a sulfur atom; X 1 represents a halogeno group, a substituted or unsubstituted C 1-6 alkyl group and so on; m represents the number of X 1 and is any integer of 0 to 5; any two of X 1 may be bound together to form a bivalent hydrocarbon group; Y represents a single bond or a substituted or unsubstituted C 2-6 alkenylene group; Q 1 represents a substituted or unsubstituted C 6-10 arylene group or a substituted or unsubstituted 6- to 10-membered heteroarylene group; Q 2 represents a substituted or unsubstituted C 6-10 aryl group or a substituted or unsubstituted 5- to 6-membered heteroaryl group; Z q− represents a counter ion; and q represents a valence of the counter ion and is 1 or 2.

  化合物的化学式为(I)或(II)：其中，A代表氧原子或硫原子；X1代表卤素基团、取代或未取代的C1-6烷基基团等；m代表X1的数量，为0至5的任意整数；任意两个X1可以结合形成二价的碳氢化合物基团；Y代表单键或取代或未取代的C2-6烯基基团；Q1代表取代或未取代的C6-10芳基基团或取代或未取代的6-到10元杂环芳基基团；Q2代表取代或未取代的C6-10芳基基团或取代或未取代的5-到6元杂环芳基基团；Zq-代表计数离子；q代表计数离子的价数，为1或2。