4-(4-氟苄氧基)苯甲醛 | 56442-17-2

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香醛(含缩醛,半缩醛)
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(4-氟苄氧基)苯甲醛
• 中文别名: 4-(4-氟苯甲氧基)苯甲醛
• 英文名称: 4-(4-fluorobenzyloxy)benzaldehyde
• 英文别名: 4-[(4-fluorophenyl)methoxy]benzaldehyde
• CAS: 56442-17-2
• 化学式: C₁₄H₁₁FO₂
• mdl: MFCD00173650
• 分子量: 230.239
• InChiKey: QGULWBQOCMQNFD-UHFFFAOYSA-N

物化性质

• 熔点：
  96-100 °C
• 沸点：
  370.2±22.0 °C(Predicted)
• 密度：
  1.211±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规定使用和储存，则不会发生分解，目前没有已知的危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 海关编码：
  2913000090
• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  请将贮藏器保持密封，并存放在阴凉、干燥处。同时，确保工作间有良好的通风或排气设施。

SDS

Name:	4-(4-Fluorobenzyloxy)benzaldehyde Material Safety Data Sheet
Synonym:	None
CAS:	56442-17-2

Section 1 - Chemical Product MSDS Name:4-(4-Fluorobenzyloxy)benzaldehyde Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
56442-17-2	4-(4-Fluorobenzyloxy)benzaldehyde	100	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid breathing dust.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 56442-17-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C14H11FO2
Molecular Weight: 230.24

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 56442-17-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(4-Fluorobenzyloxy)benzaldehyde - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 56442-17-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 56442-17-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 56442-17-2 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-(4-氟苄氧基)苯甲醛 在 盐酸 、 吡啶硼烷 、 盐酸羟胺 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 1.17h， 生成 N-[4-(4-fluoro-benzyloxy)-benzyl]-hydroxylamine
  参考文献：
  名称：

  ISOXAZOLIDINE DERIVATIVES

  摘要：

  根据此处定义的公式(I)，糖皮质类固醇系列的抗炎和抗过敏化合物对于治疗呼吸道疾病特别有效，这些疾病以气道阻塞为特征。

  公开号：

  US20120238531A1
• 作为产物：
  描述：

  对羟基苯甲醛 、 4-氟溴苄 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以65%的产率得到4-(4-氟苄氧基)苯甲醛
  参考文献：
  名称：

  发现针对150腔的高效选择性流感病毒神经氨酸酶抑制剂

  摘要：

  在我们较早发现N1选择性抑制剂的鼓舞下，可以进一步利用150腔流感病毒神经氨酸酶（NAs）来产生更有效的奥司他韦衍生物。在这里，我们通过靶向150腔的奥司他韦的C 5 -NH 2结构修饰，报道了一系列新型奥司他韦衍生物的设计，合成和生物学评估。其中，带有4-（3-甲氧基苄氧基）苄基的化合物5c表现出最强的活性，它比奥司他韦羧酸盐（OSC）对N1（H1N1），N1（H5N1）和N1（H5N1-H274Y）的活性低或适度提高）。具体而言，针对野生型菌株H1N1的活性损失了30倍。但是5c与OSC相比，其针对H5N1-H274Y NA的活性高4.85倍。同样，5c在体外显示出低细胞毒性，在小鼠中没有急性毒性。分子对接研究提供了对5c对N1和N1-H274Y突变型NAs的高效力的见解。另外，对代表性化合物的理化性质和CYP酶抑制能力进行了计算机模拟预测，以评价其类药物性质。

  DOI：

  10.1016/j.ejmech.2020.113097

文献信息

• Synthesis and evaluation of the antibacterial activities of aryl substituted dihydrotriazine derivatives
  作者：Tian-Yi Zhang、Zhan-Kui Yu、Xue-Jun Jin、Ming-Yue Li、Liang-Peng Sun、Chang-Ji Zheng、Hu-Ri Piao

  DOI：10.1016/j.bmcl.2018.03.037

  日期：2018.5

  containing chalcone (13a–i), phenoxy acetophenone (14a–b), benzyl benzene (15a–c), naphthoxyl acetophenone (16a–b) and benzyl naphthalene (17a–h) moieties were designed and synthesized. The antibacterial and antifungal activities of these compounds were evaluated against several strains of Gram-positive and Gram-negative bacteria, as well as a single fungus. Compound 17h was found to be the most potent of all

  设计并合成了包含查尔酮（13a–i），苯氧基苯乙酮（14a–b），苄苯（15a–c），萘氧基苯乙酮（16a–b）和苄基萘（17a–h）部分的五个系列的二氢三嗪衍生物。评估了这些化合物对几种革兰氏阳性和革兰氏阴性细菌菌株以及单一真菌的抗菌和抗真菌活性。发现化合物17h是所有测试化合物中最有效的，对几种革兰氏阳性菌（金黄色葡萄球菌4220和QRSA CCARM 3505）和革兰氏阴性菌（大肠杆菌）的MIC值为0.5μg/ mL1924）菌株。但是，该化合物对铜绿假单胞菌2742和鼠伤寒沙门氏菌2421无活性，表明其抗菌谱与阳性对照加替沙星和莫西沙星相似。在人正常肝细胞中评估了化合物13i，16b和17h的细胞毒活性。
• [EN] PYRAZOLOPYRIMIDINES AS KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE SOUS FORME DE PYRAZOLOPYRIMIDINES
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2004009602A1

  公开（公告）日：2004-01-29

  The present invention relates generally to inhibitors of the kinases and more particularly to novel pyrazolopyrimidine compounds.

  本发明一般涉及激酶的抑制剂，更具体地涉及新型吡唑吡嘧啶化合物。
• [EN] NOVEL PROTEIN TYROSINE PHOSPHATASE - IB INHIBITORS<br/>[FR] NOUVEAUX INHIBITEURS DE PROTÉINE TYROSINE PHOSPHATASE - IB
  申请人：LUPIN LTD

  公开号：WO2009109999A1

  公开（公告）日：2009-09-11

  The present invention relates to the novel compounds of the general formula (I), wherein the symbols are same as described in specification, their pharmaceutically acceptable salts, pharmaceutical compositions containing them, to process and intermediates for the preparation of the above said compounds, having the utility of these compounds in medicine and to methods for their therapeutic use, and their use in the treatment of metabolic disorders.

  本发明涉及一般式（I）的新化合物，其中符号与规范中描述的相同，它们的药学上可接受的盐，含有它们的药物组合物，用于制备上述化合物的过程和中间体，这些化合物在医学上的用途，以及它们的治疗用途的方法，以及它们在治疗代谢紊乱中的应用。
• Design, synthesis and biological evaluation of 2-hydrazinyladenosine derivatives as A2A adenosine receptor ligands
  作者：Min Zhang、Shiyong Fan、Xinbo Zhou、Fei Xie、Song Li、Wu Zhong

  DOI：10.1016/j.ejmech.2019.06.050

  日期：2019.10

  A2AAR and significant selectivity for the A2A receptor compared to the A1 receptor. In addition to, compound 23, 24, 30, 31, and 42 also exhibited potent A2A receptor selectivity, with Ki values for the A2A receptor of 6.4, 20, 67 and 6.3 nM, respectively. We also found that compound 35 has a high A1 receptor selectivity, with a Ki value for the A1 receptor of 4.5 nM. Further functional assays also demonstrated

  为了获得潜在的A 2A腺苷受体激动剂，合成了一系列2-肼基腺苷衍生物，并使用放射性配体结合活性测定法测定了腺苷受体活性。检查了亚型的结合活性，并研究了这类化合物在A 2A受体上的构效关系。使用基于片段的计算机辅助设计方法来修饰具有不同结构片段的2位侧链结构，并将新生成的分子对接至A 2A受体以评估评分和筛选活性。为了合成具有更好评分活性的化合物，测试了新合成的化合物的体外受体结合活性。设计并合成了32种新结构类型的2-羟基腺苷腺苷衍生物，其中最有效的腺苷衍生物23对A 2A AR的K i值为1.8 nM，与A 1受体相比，对A 2A受体的选择性很高。除此之外，化合物23，24，30，31，和42也显示出强效的甲2A受体选择性，与用于A Ki值2A分别为6.4，20，67和6.3纳米的受体。我们还发现化合物35的A 1高受体选择性，A 1受体的K i值为4.5 nM。进一步的功能测定还证明这些化合物具有有效的A
• 含苄氧基苯基的酚类化合物、其制备方法及用 途
  申请人：中国医学科学院药物研究所

  公开号：CN107151220B

  公开（公告）日：2021-07-20

  本发明公开了含苄氧基苯基的酚类化合物、其制备方法及用途，具体公开了一类含苄氧基苯基的酚类化合物(I)，药理试验证明，本发明的酚类化合物对鞘氨醇激酶SphK有较强的抑制活性，部分化合物对肿瘤、DSS诱导的炎症性肠病具有一定的抑制作用。该类化合物与其药用制剂可以用于制备治疗一系列癌症、炎症性疾病的药物，例如结肠癌、肺癌、乳腺癌、肝癌、胃癌、炎症性肠病、肝炎、哮喘、慢性阻塞性肺病、类风湿性关节炎、多发性硬化症。本发明还涉及这些化合物的制备方法。