4-乙基苄氯 | 1467-05-6

• 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-乙基苄氯
• 中文别名: 4-乙基氯苄；1-氯甲基-4-乙基苯
• 英文名称: 4-ethylbenzylchloride
• 英文别名: 1-(chloromethyl)-4-ethylbenzene；4-Ethylbenzyl chloride
• CAS: 1467-05-6
• 化学式: C₉H₁₁Cl
• mdl: MFCD00039357
• 分子量: 154.639
• InChiKey: DUBCVXSYZVTCOC-UHFFFAOYSA-N

物化性质

• 熔点：
  -21°C
• 沸点：
  111°C/26mm
• 密度：
  1,05 g/cm3
• 闪点：
  111°C/26mm
• 保留指数：
  1184
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，没有已知危险反应，应避免接触氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• TSCA：
  Yes
• 危险等级：
  8
• 危险品标志：
  Xi
• 危险类别码：
  R34
• 危险品运输编号：
  1760
• 海关编码：
  2903999090
• 包装等级：
  III
• 危险类别：
  8
• 安全说明：
  S26,S36/37/39
• 储存条件：
  保持贮藏器密封，并将其存放在阴凉、干燥的地方。确保工作间有足够的良好通风或排气装置。

SDS

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Section I.Chemical Product and Company Identification
Chemical Name 4-Ethylbenzyl Chloride
(contains ca 30% 2-form)
Portland OR
Synonym Benzene, 1-(chloromethyl)-4-ethyl-(9 CI)
Chemical Formula C2H5C6H4CH2Cl
CAS Number 1467-05-6

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Section II. Composition and Information on Ingredients
Toxicology Data
Chemical Name CAS Number Percent (%) TLV/PEL
4-Ethylbenzyl Chloride 1467-05-6 Min. 65.0(GC) Not available. Not available.
(contains ca 30% 2-form)

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Section III. Hazards Identification
Acute Health Effects Corrosive to skin, eyes, and respiratory system. Liquid or spray mist may produce tissue damage, particularly in mucous
membranes of the eyes, mouth and respiratory tract. Skin contact may produce burns. Eye contact can result in corneal
damage or blindness. Inhalation of the spray mist may produce severe irritation of respiratory tract, characterized by
coughing, choking, or shortness of breath. Corrosive materials may cause serious injury if ingested.
Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
Chronic Health Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged contact with spray mist may produce chronic eye irritation and severe skin irritation. Repeated or
prolonged exposure to spray mist may produce respiratory tract irritation leading to frequent attacks of bronchial
infection.

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Section IV. First Aid Measures
Eye Contact Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15
minutes. Get medical attention.
Skin Contact In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing
before reuse. Thoroughly clean shoes before reuse. Get medical attention.
Inhalation If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
improve.
Ingestion DO NOT INDUCE VOMITING. Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing,
perform mouth-to-mouth resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a
possible indication that the toxic material was ingested; the absence of such signs, however, is not conclusive.

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Section V. Fire and Explosion Data
Auto-Ignition Not available.
Flammability May be combustible at high temperature.
Flash Points Flammable Limits Not available.
Not available.
Combustion Products These products are toxic carbon oxides (CO, CO 2), halogenated compounds.
WARNING: Highly toxic HCl gas is produced during combustion.
Fire Hazards
Not available.
Explosion Hazards Risks of explosion of the product in presence of mechanical impact: Not available.
Risks of explosion of the product in presence of static discharge: Not available.
Fire Fighting Media
SMALL FIRE: Use DRY chemical powder.
LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
and Instructions
Consult with local fire authorities before attempting large scale fire-fighting operations.
Continued on Next Page
4-Ethylbenzyl Chloride
(contains ca 30% 2-form)

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Section VI. Accidental Release Measures
Spill Cleanup
Corrosive liquid.
Stop leak if without risk. Absorb with DRY earth, sand or other non-combustible material. DO NOT get water inside
Instructions
container. DO NOT touch spilled material. Use water spray curtain to divert vapor drift. Prevent entry into sewers,
basements or confined areas; dike if needed. Eliminate all sources of ignition. Consult federal, state, and/or local
authorities for assistance on disposal.

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Section VII. Handling and Storage
Handling and Storage CORROSIVE. Keep container dry. Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the
container and store in a dry, cool place. Avoid excessive heat and light. Do not breathe gas/fumes/ vapor/spray. Never
Information
add water to this product. Wear suitable protective clothing. If you feel unwell, seek medical attention and show the label
when possible. Treat symptomatically and supportively.
Always store away from incompatible compounds such as oxidizing agents.

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Section VIII. Exposure Controls/Personal Protection
Engineering Controls Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their
respective threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
Personal Protection Face shield. Lab coat. Vapor respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a
specialist BEFORE handling this product.
Exposure Limits Not available.

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Section IX. Physical and Chemical Properties
Solubility
Physical state @ 20°C Liquid. (Clear, colorless.) Not available.
1.05 (water=1)
Specific Gravity
Molecular Weight 154.64 Partition Coefficient Not available.
Boiling Point
Not available. Vapor Pressure Not available.
Melting Point Not available. Vapor Density Not available.
Refractive Index Not available. Volatility Not available.
Critical Temperature Not available. Odor Not available.
Viscosity Not available. Taste Not available.

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Section X. Stability and Reactivity Data
Stability

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This material is stable if stored under proper conditions. (See Section VII for instructions)
Conditions of Instability Avoid excessive heat and light.
Incompatibilities
Reactive with oxidizing agents.

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Section XI. Toxicological Information
RTECS Number Not available.
Eye Contact. Ingestion. Inhalation. Skin contact.
Routes of Exposure
Toxicity Data Not available.
Chronic Toxic Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged contact with spray mist may produce chronic eye irritation and severe skin irritation. Repeated or
prolonged exposure to spray mist may produce respiratory tract irritation leading to frequent attacks of bronchial infection.
Acute Toxic Effects Corrosive to skin, eyes, and respiratory system. Liquid or spray mist may produce tissue damage, particularly in mucous
membranes of the eyes, mouth and respiratory tract. Skin contact may produce burns. Eye contact can result in corneal
damage or blindness. Inhalation of the spray mist may produce severe irritation of respiratory tract, characterized by
coughing, choking, or shortness of breath. Corrosive materials may cause serious injury if ingested.
Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
Continued on Next Page
4-Ethylbenzyl Chloride
(contains ca 30% 2-form)

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Section XII. Ecological Information
Ecotoxicity Not available.
Environmental Fate Not available.

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Section XIII. Disposal Considerations
Waste Disposal Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
federal, state and local regulations when disposing of the substance.

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Section XIV. Transport Information
DOT Classification Class 8: Corrosive material.
PIN Number
Proper Shipping Name
Corrosive liquids, n.o.s.
Packing Group (PG) III
DOT Pictograms

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Section XV. Other Regulatory Information and Pictograms
TSCA Chemical Inventory This compound is ON the EPA Toxic Substances Control Act (TSCA) inventory list.
(EPA)
WHMIS Classification
CLASS E: Corrosive liquid.
(Canada)
EINECS Number (EEC) Not available.
EEC Risk Statements R34- Causes burns.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-乙基苄氯 在 乌洛托品 、 硫酸 、 一水合肼 、 potassium nitrate 作用下， 生成 1-乙基-4-甲基-2-硝基苯
  参考文献：
  名称：

  Rinkes, Recueil des Travaux Chimiques des Pays-Bas, 1945, vol. 64, p. 205,212

  摘要：

  DOI：
• 作为产物：
  描述：

  对乙基苯甲酸 在 lithium aluminium tetrahydride 、 氯化亚砜 作用下， 以 苯 为溶剂， 生成 4-乙基苄氯
  参考文献：
  名称：

  Fischer, Alfred; Henderson, George N., Canadian Journal of Chemistry, 1981, vol. 59, p. 2314 - 2327

  摘要：

  DOI：
• 作为试剂：
  描述：

  乙基氯化苄 、 乙酰氨基丙二酸二乙酯 在 乙醇 、 sodium 、 4-乙基苄氯 作用下， 反应 12.0h， 生成 2-ethylbenzylacetamidomalonate
  参考文献：
  名称：

  The Analogs of 8-D-Homoarginin-vasopressin with O-Substituted Phenylalanine in Position 2: Synthesis and Some Biological Properties

  摘要：

  在p-甲基苄基胺树脂上使用固相方法合成了四个非编码氨基酸类似加压素的类似物，其中包括D-同型精氨酸（位于第8位）和o-取代的L-或D-苯丙氨酸（位于第2位）。[L-Phe(o-Me)2,D-Har8]加压素（I），[D-Phe(o-Me)2,D-Har8]加压素（II），[L-Phe(o-Et)2,D-Har8]加压素（III）和[D-Phe(o-Et)2,D-Har8]加压素（IV）已经合成。所有类似物的抗利尿活性非常低。类似物I和IV是低血压抑制剂。所有类似物都被发现是子宫张力素抑制剂，其中体外抑制作用最强的是[D-Phe(o-Et)2,D-Har8]加压素，其pA2 = 8.4。

  DOI：

  10.1135/cccc19921103

文献信息

• 用于合成甲苯二氨基甲酸烷基酯的苯并三唑离 子液体
  申请人：陕西煤业化工技术开发中心有限责任公司

  公开号：CN104250231B

  公开（公告）日：2016-04-06

  本发明提供了一种如式(I)所示结构的苯并三唑离子液体及其制备方法和在制备甲苯二氨基甲酸烷基酯中的应用，该应用是以甲苯二胺和氨基甲酸烷基酯为原料，使用如式(I)所示结构的苯并三唑离子液体作为催化剂进行反应，使得目标产品甲苯二氨基甲酸烷基酯的收率高、工艺简单且对环境友好，适宜于工业化生产。
• Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-β-lactamase inhibitors
  作者：Yu-Hang Yan、Wenfang Li、Wei Chen、Chao Li、Kai-Rong Zhu、Ji Deng、Qing-Qing Dai、Ling-Ling Yang、Zhenling Wang、Guo-Bo Li

  DOI：10.1016/j.ejmech.2021.113965

  日期：2022.1

  Production of metallo-β-lactamases (MBLs) in bacterial pathogens is an important cause of resistance to the ‘last-resort’ carbapenem antibiotics. Development of effective MBL inhibitors to reverse carbapenem resistance in Gram-negative bacteria is still needed. We herein report X-ray structure-guided optimization of 1H-imidazole-2-carboxylic acid (ICA) derivatives by considering how to engage with the active-site

  细菌病原体中金属-β-内酰胺酶 (MBL) 的产生是对“最后手段”碳青霉烯类抗生素产生耐药性的重要原因。仍然需要开发有效的 MBL 抑制剂来逆转革兰氏阴性菌对碳青霉烯类的耐药性。我们在此报告了 1 H的 X 射线结构引导优化- 咪唑-2-羧酸（ICA）衍生物，通过考虑如何与活性位点柔性环结合并提高对革兰氏阴性细菌的渗透。构效关系研究揭示了在 ICA 1 位适当的取代基对于实现对 B1 类 MBLs，特别是 Verona Integron 编码的 MBLs (VIMs) 的有效抑制的重要性，主要是通过与灵活的活性位点环的巧妙相互作用，如观察到的那样晶体学分析。在测试的 ICA 抑制剂中，55种与美罗培南对工程大肠杆菌菌株甚至难治的临床分离的铜绿假单胞菌具有最强的协同抗菌活性生产 VIM-2 MBL。处理后细菌细胞的形态和内部结构变化进一步证明55穿过外膜并逆转美罗培南的活性。此外，55在体内
• Novel 4-phenylpiperidines for the treatment of pruritic dermatoses
  申请人：——

  公开号：US20030078282A1

  公开（公告）日：2003-04-24

  Novel compounds having general formula (I), and pharmaceutically and veterinarily acceptable salts thereof wherein R 1, R 2, R 3, W, Y 1, Y 2, X, n and y are as defined above and processes for their preparation and intermediate compounds prepared therein. The novel compounds are useful for having utility in the treatment. of pruritic dermatoses including allergic dermatitis and atopy in animals and humans

  具有通用公式(I)的新化合物，以及药物和兽药可接受的盐，其中R 1、R 2、R 3、W、Y 1、Y 2、X、n和y如上所述定义，以及它们的制备过程和其中制备的中间化合物。这些新化合物在治疗包括动物和人类的瘙痒性皮肤病，包括过敏性皮炎和异位症方面具有用途。
• A General, Activator-Free Palladium-Catalyzed Synthesis of Arylacetic and Benzoic Acids from Formic Acid
  作者：Lin Wang、Helfried Neumann、Matthias Beller

  DOI：10.1002/anie.201802384

  日期：2018.6.4

  carboxylative synthesis of arylacetic and benzoic acids using formic acid (HCOOH) as the CO surrogate was developed. In an improvement over previous work, CO is generated in situ without the need for any additional activators. Key to success was the use of a specific system consisting of palladium acetate and 1,2‐bis((tert‐butyl(2‐pyridinyl)phosphinyl)methyl)benzene. The generality of this method is demonstrated

  开发了一种新的用于甲酸（HCOOH）作为CO代用品的芳酸和苯甲酸羧化合成的催化剂。在对先前工作的改进中，无需任何其他活化剂即可原位生成CO。成功的关键是使用由乙酸钯和1,2-双（（叔丁基（2-吡啶基）膦基）甲基）苯组成的特定系统。在温和条件下以高收率合成30多种羧酸，包括非甾体类抗炎药（NSAIDs），证明了这种方法的普遍性。
• Identification and Optimization of the First Highly Selective GLUT1 Inhibitor BAY-876
  作者：Holger Siebeneicher、Arwed Cleve、Hartmut Rehwinkel、Roland Neuhaus、Iring Heisler、Thomas Müller、Marcus Bauser、Bernd Buchmann

  DOI：10.1002/cmdc.201600276

  日期：2016.10.19

  these transporters should not be addressed by such an inhibitor. A high-throughput screen against a library of ∼3 million compounds was performed to find a small molecule with this challenging potency and selectivity profile. The N-(1H-pyrazol-4-yl)quinoline-4-carboxamides were identified as an excellent starting point for further compound optimization. After extensive structure-activity relationship explorations

  尽管众所周知的事实是，即使在正常的氧气供应条件下，促进性葡萄糖转运蛋白GLUT1仍是保证许多肿瘤实体葡萄糖消耗增加的关键因素之一（被称为Warburg效应），但仅进行了很少的努力寻找一种GLUT1选择性小分子抑制剂。由于GLUT1家族的其他转运蛋白都参与关键过程，因此此类抑制剂不应解决这些转运蛋白。针对约300万种化合物的库进行了高通量筛选，以发现具有这种具有挑战性的效能和选择性的小分子。N-（1H-吡唑-4-基）喹啉-4-羧酰胺被确定为进一步优化化合物的理想起点。经过广泛的构效关系探索后，获得了对GLUT2，GLUT3和GLUT4的选择性因子> 100的个位数纳摩尔抑制剂。最有前途的化合物BAY-876 [N4- [1-（4-氰基苄基）-5-甲基-3-（三氟甲基）-1H-吡唑-4-基] -7-氟喹啉-2,4-二甲酰胺]在体外具有良好的代谢稳定性，在体内具有较高的口服生物利用度。

表征谱图