3,5-二氟联苯-4-甲醛 | 221018-03-7

• 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: 3,5-二氟联苯-4-甲醛
• 英文名称: 3',5'‐difluoro‐[1,1'‐biphenyl]‐4‐carbaldehyde
• 英文别名: 3',5'-difluoro-[1,1'-biphenyl]-4-carbaldehyde；3',5'-difluoro[1,1'-biphenyl]-4-carbaldehyde；4-(3,5-difluorophenyl)benzaldehyde
• CAS: 221018-03-7
• 化学式: C₁₃H₈F₂O
• 分子量: 218.203
• InChiKey: KKOQMGVTGKBJBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 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：
  3

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(3,5-Difluorophenyl)benzaldehyde
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-(3,5-Difluorophenyl)benzaldehyde
CAS number: 221018-03-7

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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, refrigerated.
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: C13H8F2O
Molecular weight: 218.2

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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：

  3,5-二氟联苯-4-甲醛 在 18-冠醚-6 、 cesium fluoride 、 lithium tert-butoxide 作用下， 60.0~90.0 ℃ 、101.33 kPa 条件下， 反应 17.0h， 生成 methyl 3,5-difluoro-4'-formyl-[1,1'-biphenyl]-4-carboxylate
  参考文献：
  名称：

  通过组合布朗斯台德碱直接 C-H 羧化形成多官能化芳族羧酸

  摘要：

  在 CO 2气氛下，通过组合的布朗斯台德碱 LiO- t -Bu 和 LiO- t -Am/CsF/18-crown-6 ( t -Am = CEtMe 2 ) 将CO 2固定成缺电子芳族 C-H 键以提供多种多官能化芳族羧酸。

  DOI：

  10.1021/acs.orglett.1c03866
• 作为产物：
  描述：

  1-溴-3,5-二氟苯 、 4-甲酰基苯硼酸 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 13.0h， 以65%的产率得到3,5-二氟联苯-4-甲醛
  参考文献：
  名称：

  通过组合布朗斯台德碱直接 C-H 羧化形成多官能化芳族羧酸

  摘要：

  在 CO 2气氛下，通过组合的布朗斯台德碱 LiO- t -Bu 和 LiO- t -Am/CsF/18-crown-6 ( t -Am = CEtMe 2 ) 将CO 2固定成缺电子芳族 C-H 键以提供多种多官能化芳族羧酸。

  DOI：

  10.1021/acs.orglett.1c03866

文献信息

• Diflunisal Analogues Stabilize the Native State of Transthyretin. Potent Inhibition of Amyloidogenesis
  作者：Sara L. Adamski-Werner、Satheesh K. Palaninathan、James C. Sacchettini、Jeffery W. Kelly

  DOI：10.1021/jm030347n

  日期：2004.1.1

  observed for 26 of the compounds. Of those, eight exhibited excellent binding selectivity for TTR in human plasma (binding stoichiometry >0.50, with a theoretical maximum of 2.0 inhibitors bound per TTR tetramer). Biophysical studies reveal that these eight inhibitors dramatically slow tetramer dissociation (the rate-determining step of amyloidogenesis) over a duration of 168 h. This appears to be achieved

  合成了FDA批准的非甾体抗炎药diflunisal的类似物，并将其评估为转甲状腺素蛋白（TTR）聚集（包括淀粉样蛋白原纤维形成）的抑制剂。对于26种化合物观察到高抑制活性。其中，八种在人血浆中对TTR表现出优异的结合选择性（结合化学计量比> 0.50，每个TTR四聚体理论上最多结合有2.0种抑制剂）。生物物理研究表明，这八种抑制剂可在168小时的时间内显着减慢四聚体的解离（淀粉样蛋白生成的速率决定步骤）。这似乎是通过基态稳定化来实现的，这提高了四聚体解离的动力学势垒。这八种抑制剂对WT TTR的动力学稳定作用进一步得到证实，淀粉样蛋白原纤维形成的速率随抑制剂浓度（pH 4.4）的增加而降低。TTR.18（2）和TTR.20（2）配合物的X射线共晶体结构揭示了18和20在TTR结合位点以相反的方向结合。将氟从18的间位移至20的邻位可逆转结合方向，使20的亲水性芳环在外部结合袋中取向，其中羧
• Palladium supported on phosphinite functionalized Fe₃O₄ nanoparticles as a new magnetically separable catalyst for Suzuki–Miyaura coupling reactions in aqueous media
  作者：Mohammad Gholinejad、Mehran Razeghi、Arash Ghaderi、Pullithadathil Biji

  DOI：10.1039/c5cy00821b

  日期：——

  Novel phosphinite functionalized magnetic (Fe₃O₄) nanoparticles having silica nanoshells containing an imidazolium ionic liquid moiety have been successfully synthesized and used as a support and stabilizer for palladium nanoparticles.

  新型磷氧化物功能化磁性（Fe3O4）纳米颗粒具有含有咪唑离子液体基团的二氧化硅纳米壳，已成功合成并用作钯纳米颗粒的支撑和稳定剂。
• [EN] OXACAZONE COMPOUNDS TO TREAT CLOSTRIDIUM DIFFICILE<br/>[FR] COMPOSÉS D'OXACAZONE POUR TRAITER CLOSTRIDIUM DIFFICILE
  申请人：BROAD INST INC

  公开号：WO2016019588A1

  公开（公告）日：2016-02-11

  Compounds, compositions, and methods for treating C. difficile are provided.

  提供用于治疗C. difficile的化合物、组合物和方法。
• Liquid crystal compound containing cyclopentyl and difluorometheneoxy linking group, preparation method and application thereof
  申请人：Shijiazhuang Chengzhi Yonghua Display Materials Co., Ltd.

  公开号：US09303208B2

  公开（公告）日：2016-04-05

  This invention relates to liquid crystal compounds of formula I containing cyclopentyl group and difluoromethyleneoxy linking group. Liquid crystal compounds of formula I have a large dielectric anisotropy, high clearing points, and a fast response speed, thereby having great significance to formulate a liquid crystal mixture.

  这项发明涉及具有环戊基和二氟甲氧基连接基的公式I的液晶化合物。公式I的液晶化合物具有较大的介电各向异性、高清晰点和快速响应速度，因此对配制液晶混合物具有重要意义。
• 시클로펜틸 및 디플루오로메틸렌옥시 연결기를 함유하는 액정 화합물, 그의 제조 방법 및 적용
  申请人：SHIJIAZHUANG CHENGZHI YONGHUA DISPLAY MATERIAL CO., LTD. 스자좡 청즈 용화 디스플레이 메테리얼 씨오., 엘티디.(520140044798)

  公开号：KR101530834B1

  公开（公告）日：2015-06-22

  본 발명은 시클로펜틸 및 디플루오로메틸렌옥시 연결기를 함유하는 액정 화합물, 그의 제조 방법 및 적용에 관한 것이다. 본 발명의 화합물은 하기 화학식 I로 나타낸다. 본 발명에서 제공된 화학식 I로 나타낸 화합물의 분자 구조에서, 시클로펜틸 말단기 및 디플루오로메틸렌옥시 연결기(-CF2O-)를 함유하는 액정 화합물은 유전 이방성이 클 뿐만 아니라, 보다 중요하게는 반응 속도가 빠르고 투명점이 높다. 액정 혼합물 블렌딩의 경우, 그러한 성능이 매우 중요하다. <화학식 I>

  本发明涉及含有环戊基和二氟亚乙基氧基连接体的液晶化合物、其制备方法及其应用。本发明的化合物如下式 I 所表示。在本发明提供的式 I 所代表化合物的分子结构中，含有环戊基端基和二氟亚甲基氧基连接基（-CF2O-）的液晶化合物具有较大的介电各向异性，更重要的是反应速度快，透明点高。对于液晶混合物的混合，这种性能非常重要。<方案一>.