(3-氯苯氧基)乙酸乙酯 | 52094-98-1

• 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-氯苯氧基)乙酸乙酯
• 中文别名: 2-(3-氯苯氧基)乙酸乙酯
• 英文名称: ethyl 2-(3-chlorophenoxy)acetate
• 英文别名: ethyl (3-chlorophenoxy)acetate
• CAS: 52094-98-1
• 化学式: C₁₀H₁₁ClO₃
• mdl: MFCD05744791
• 分子量: 214.649
• InChiKey: HBPWQKZOBIRMFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

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: Ethyl 2-(3-chlorophenoxy)acetate
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: Ethyl 2-(3-chlorophenoxy)acetate
CAS number: 52094-98-1

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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: C10H11ClO3
Molecular weight: 214.6

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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.

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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-氯苯氧基)乙酸乙酯 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 间氯苯氧乙酸
  参考文献：
  名称：

  1,3,4-Thiadiazol-2-amine 衍生物作为 Urotensin-II 受体 (UT) 拮抗剂

  摘要：

  DOI：

  10.1002/bkcs.10475
• 作为产物：
  描述：

  间氯苯氧乙酸 在 乙醇 、 硫酸 、 苯 作用下， 生成 (3-氯苯氧基)乙酸乙酯
  参考文献：
  名称：

  Eckstein, Roczniki Chemii, 1956, vol. 30, p. 633

  摘要：

  DOI：

文献信息

• DISUBSTITUTED TRIFLUOROMETHYL PYRIMIDINONES AND THEIR USE
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160221965A1

  公开（公告）日：2016-08-04

  The present application relates to novel 2,5-disubstituted 6-(trifluoromethyl)pyrimidin-4(3H)-one derivatives, to processes for their preparation, to their use alone or in combinations for the treatment and/or prevention of diseases, and to their use for preparing medicaments for the treatment and/or prevention of diseases, in particular for treatment and/or prevention of cardiovascular, renal, inflammatory and fibrotic diseases.

  本申请涉及新颖的2,5-二取代6-(三氟甲基)嘧啶-4(3H)-酮衍生物，其制备方法，其单独或与其他药物联合用于治疗和/或预防疾病，以及用于制备治疗和/或预防疾病的药物，特别是用于治疗和/或预防心血管、肾脏、炎症和纤维化疾病。
• Expedient discovery for novel antifungal leads: 1,3,4-Oxadiazole derivatives bearing a quinazolin-4(3H)-one fragment
  作者：Xiaobin Wang、Jianqi Chai、Xiangyi Kong、Fei Jin、Min Chen、Chunlong Yang、Wei Xue

  DOI：10.1016/j.bmc.2021.116330

  日期：2021.9

  Developing novel fungicide candidates are intensively promoted by the rapid emergences of resistant fungi that outbreak on agricultural production. Aiming to discovery novel antifungal leads, a series of 1,3,4-oxadiazole derivatives bearing a quinazolin-4(3H)-one fragment were constructed for evaluating their inhibition effects against phytopathogenic fungi in vitro and in vivo. Systematically structural

  农业生产中爆发的抗性真菌的迅速出现，极大地促进了新型杀菌剂候选物的开发。为了发现新的抗真菌先导物，构建了一系列带有 quinazolin-4(3 H )-one 片段的 1,3,4-恶二唑衍生物，用于评估它们在体外和体内对植物病原真菌的抑制作用。生成系统的结构的优化的生物活性分子余32所识别作为对有希望的抑制剂纹枯病与体内200 μg/mL 时的预防效果为 58.63%。扫描电镜和透射电镜观察表明，生物活性分子I 32可以诱导菌丝的蔓延生长、菌丝表面的局部收缩和破裂、液泡的极度膨胀、细胞壁的显着变形、以及线粒体数量的减少。上述结果为发现带有喹唑啉-4(3 H )-one 和1,3,4-恶二唑片段的抗真菌先导物提供了不可或缺的补充。
• Synthesis and computer-aided SAR studies for derivatives of phenoxyalkyl-1,3,5-triazine as the new potent ligands for serotonin receptors 5-HT6
  作者：Wesam Ali、Małgorzata Więcek、Dorota Łażewska、Rafał Kurczab、Magdalena Jastrzębska-Więsek、Grzegorz Satała、Katarzyna Kucwaj-Brysz、Annamaria Lubelska、Monika Głuch-Lutwin、Barbara Mordyl、Agata Siwek、Muhammad Jawad Nasim、Anna Partyka、Sylwia Sudoł、Gniewomir Latacz、Anna Wesołowska、Katarzyna Kieć-Kononowicz、Jadwiga Handzlik

  DOI：10.1016/j.ejmech.2019.06.022

  日期：2019.9

  (Ki = 11 nM). SAR analysis indicated, that an exchange of oxygen to selenium (7 vs. 22), and especially, to sulfur (7 vs. 19) was beneficial to increase both affinity and antagonistic action for 5-HT6R. Surprisingly, an introduction of SO2 caused a drastic decrease of the 5-HT6R affinity, which was explained at a molecular level based on docking studies. All in vivo tested compounds (10, 18 and 21) did not

  这项研究提供了迄今为止所研究的1,3,5-三嗪衍生物中活性最高的5-HT 6 R药物，并且还确定了世界上第一个含硒的5-HT 6 R配体。这些研究主要针对新型5-HT 6 R试剂（作为铅结构4-（4-甲基哌嗪-1-基）-6-（苯氧甲基）-1）的衍生物进行设计，合成，生物学评估和对接支持的SAR分析， 3，5-三嗪-2-胺（7）。主要的修饰包括引入：（i）苯环上的各种小取代基，（ii）支化的醚连接基，或（iii）用其他硫族元素（S，Se）或磺酰基部分取代醚氧。因此，一系列新化合物（7 – 24）合成，并检查它们的亲和力对5-HT 6 R和选择性，对于5-HT 1A R，5-HT 2A R，5-HT 7 R和多巴胺d 2受体，在放射性配体结合测定。对于代表性的大多数活性化合物，进行了体外功能性生物测定和毒性分析，以及体内抗抑郁样活性。发现2-异丙基-5-甲基苯基衍生物（10）是活性最高的三嗪5-HT
• Use of 9-deoxy prostaglandin derivatives to treat glaucoma
  申请人：Alcon Laboratories, Inc.

  公开号：US05698733A1

  公开（公告）日：1997-12-16

  Disclosed are 9-deoxyprostaglandins which are useful in the treatment of glaucoma and ocular hypertension. Some of these 9-deoxyprostaglandins are novel. Also disclosed are ophthalmic, pharmaceutical compositions comprising such prostaglandins.

  揭示了一种在青光眼和眼压增高治疗中有用的9-去氧前列腺素。其中一些9-去氧前列腺素是新颖的。还揭示了包含这些前列腺素的眼科、药用组合物。
• Hydrazide compounds
  申请人：deLong A. Mitchell

  公开号：US20070135499A1

  公开（公告）日：2007-06-14

  Hydrazide compounds with GPCR desensitization inhibitory activity are provided that may be used to influence, inhibit or reduce the action of a G-protein receptor kinase. Pharmaceutical compositions including therapeutically effective amounts of the hydrazide compounds and pharmaceutically acceptable carriers are also provided. Various methods using the compounds and/or compositions to affect disease states or conditions controlled or influenced by GPCRs are also provided. Various methods using the compounds and/or compositions to affect disease states or conditions such as cancer, osteoporosis and glaucoma are also provided.

  提供了具有GPCR脱敏抑制活性的肼基化合物，可用于影响、抑制或减少G蛋白受体激酶的作用。还提供了包括治疗有效量肼基化合物和药用可接受载体的药物组合物。还提供了使用这些化合物和/或组合物影响由GPCR控制或影响的疾病状态或病况的各种方法。还提供了使用这些化合物和/或组合物影响疾病状态或病况，如癌症、骨质疏松症和青光眼等的各种方法。