4-(3-羟基苯基)苯甲醛 | 398151-25-2

• 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-(3-羟基苯基)苯甲醛
• 英文名称: 3'-hydroxy-[1,1'-biphenyl]-4-carbaldehyde
• 英文别名: 3-(4-formylphenyl)phenol；3'-hydroxy-4-biphenylcarbaldehyde；3'-hydroxybiphenyl-4-carbaldehyde；4-(3'-hydroxyphenyl)benzaldehyde；4-(3-hydroxyphenyl)benzaldehyde
• CAS: 398151-25-2
• 化学式: C₁₃H₁₀O₂
• mdl: MFCD04117376
• 分子量: 198.221
• InChiKey: NNZHMXXGNYZGLA-UHFFFAOYSA-N

物化性质

• 沸点：
  401.6±38.0 °C(Predicted)
• 密度：
  1.202±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 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：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2912499000

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(4-Formylphenyl)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: 3-(4-Formylphenyl)phenol
CAS number: 398151-25-2

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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: C13H10O2
Molecular weight: 198.2

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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.

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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-羟基苯基)苯甲醛 在 哌啶 、 potassium carbonate 作用下， 以 乙醇 、 乙腈 为溶剂， 生成 2-(benzylthio)-4-(3'-hydroxy-[1,1'-biphenyl]-4-yl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
  参考文献：
  名称：

  Design, syntheses and evaluation of 4-oxo-5-cyano thiouracils as SecA inhibitors

  摘要：

  Protein translocation is essential for bacterial survival and the most important translocation mechanism is the secretion (Sec) pathway in which SecA is a central core driving force. Thus targeting SecA is a promising strategy for developing novel antibacterial therapeutics. Herein, we report the syntheses and evaluation of a series of nearly 60 4-oxo-5-cyano thiouracil derivatives based upon our previously reported core pyrimidine structure. Introduction of polar group such as -N-3 and linker groups such as -CH2-O- enhanced the potency several fold. Apart from being potential antibacterial agents, these inhibitors can be indispensable tools for biologists to probe the mechanism of protein translocation via the SecA machinery in bacteria. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2014.11.017
• 作为产物：
  描述：

  3-(4-formylphenyl)-2-cyclohexen-1-one 在 tetrakis(acetonitrile)palladium(II) bis(tetrafluoroborate) 、 6,6'-二甲基-2,2'-联吡啶 、 sodium anthraquinone-2-sulfonate 、 氧气 作用下， 以 水 、 二甲基亚砜 为溶剂， 80.0 ℃ 、101.33 kPa 条件下， 反应 10.0h， 以52%的产率得到4-(3-羟基苯基)苯甲醛
  参考文献：
  名称：

  环己烯酮的有氧氧化 Heck/脱氢反应：有效获得间位取代酚

  摘要：

  争夺（间）位：一种新型双阳离子钯（II）催化剂，采用 6,6'-二甲基-2,2'-联吡啶配体，促进环己烯酮的有氧氧化 Heck 偶联和脱氢反应。这些反应可以以一锅法顺序组合，以实现间位取代酚的直接合成（参见方案）。

  DOI：

  10.1002/anie.201209457

文献信息

• [EN] AZABENZIMIDAZOLES AS FATTY ACID SYNTHASE INHIBITORS<br/>[FR] AZABENZAMIDAZOLES COMME INHIBITEURS D'ACIDE GRAS SYNTHASE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011066211A1

  公开（公告）日：2011-06-03

  This invention relates to the use of azabenzimidazole derivatives for the modulation, notably the inhibition of the activity or function of fatty acid synthase (FAS). Suitably, the present invention relates to the use of azabenzimidazoles in the treatment of cancer.

  这项发明涉及使用吡唑苯并咪唑衍生物来调节，特别是抑制脂肪酸合成酶（FAS）的活性或功能。适当地，本发明涉及在癌症治疗中使用吡唑苯并咪唑。
• Method and compositions for identifying anti-HIV therapeutic compounds
  申请人：Arimilli N. Murty

  公开号：US20050239054A1

  公开（公告）日：2005-10-27

  Methods are provided for identifying anti-HIV therapeutic compounds substituted with carboxyl ester or phosphonate ester groups. Libraries of such compounds are screened optionally using the novel enzyme GS-7340 Ester Hydrolase. Compositions and methods relating to GS-7340 Ester Hydrolase also are provided.

  提供了一种识别含有羧酸酯或磷酸酯基团取代的抗HIV治疗化合物的方法。可以选择使用新型酶GS-7340酯水解酶对这类化合物库进行筛选。还提供了与GS-7340酯水解酶相关的组合物和方法。
• Overriding Ortho–Para Selectivity via a Traceless Directing Group Relay Strategy: The Meta-Selective Arylation of Phenols
  作者：Junfei Luo、Sara Preciado、Igor Larrosa

  DOI：10.1021/ja500457s

  日期：2014.3.19

  based on a traceless directing group relay strategy. In this process carbon dioxide is used as a transient directing group which facilitates a palladium catalyzed arylation meta to the phenol hydroxyl group with iodoarenes. This transformation proceeds with complete meta-selectivity and is compatible with a variety of functional groups both in the phenol and in the iodoarene coupling partner.

  酚在邻位和对位的直接官能化通常由羟基的给电子性质促进。另一方面，从母体酚中获取间位官能化酚通常需要冗长的合成序列。在这里，我们报告了苯酚的一锅直接间选择性芳基化的第一种方法。该方法基于无痕定向组中继策略。在该方法中，二氧化碳用作瞬时导向基团，其促进钯催化的芳基化与碘芳烃的苯酚羟基间位。这种转化以完全的间位选择性进行，并且与苯酚和碘芳烃偶联伙伴中的各种官能团相容。
• Biaromatic compound activators of PPARy-type receptors
  申请人：GALDERMA RESEARCH & DEVELOPMENT S.N.C.

  公开号：US20040039038A1

  公开（公告）日：2004-02-26

  The invention relates to novel biaromatic compounds which correspond to the general formula (I) below: 1 and also to the method for preparing them and their use in pharmaceutical compositions intended for use in human or veterinary medicine (in dermatology, and also in the field of cardiovascular diseases, immune diseases and/or diseases associated with lipid metabolism), or alternatively in cosmetic compositions.

  这项发明涉及与下面的一般公式（I）相对应的新型双芳香化合物：1，以及制备它们的方法和它们在用于人类或兽医医学（在皮肤病学领域，以及心血管疾病、免疫疾病和/或与脂质代谢相关的疾病）的药物组合物中的用途，或者在化妆品组合物中的用途。
• Salicylic acids as readily available starting materials for the synthesis of meta-substituted biaryls
  作者：Junfei Luo、Sara Preciado、Igor Larrosa

  DOI：10.1039/c4cc09674f

  日期：——

  Salicylic acids are shown to be readily available and versatile starting materials that easily undergo a tandem arylation–protodecarboxylation process under Pd-catalysis. The corresponding meta-arylphenols can subsequently be easily transformed into a variety of meta-functionalized biaryls, highlighting the versatility of this approach to access this structural motif.

  水杨酸被证明是易得且多功能的起始物质，可以在钯催化下轻松地经历串联芳基化-质子脱羧过程。随后，相应的间位芳基酚可以轻松转化为各种间位功能化的联芳烃，突显了这种方法进入这种结构基元的多功能性。