(4-异丙基苯氧基)乙酰氯 | 223128-33-4

• 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-异丙基苯氧基)乙酰氯
• 中文别名: (4-异丙基苯氧基)乙酰氯,98
• 英文名称: (4-isopropylphenoxy)acetyl chloride
• 英文别名: 2-(4-isopropylphenoxy)acetyl chloride；2-(4-propan-2-ylphenoxy)acetyl chloride
• CAS: 223128-33-4
• 化学式: C₁₁H₁₃ClO₂
• mdl: MFCD02628421
• 分子量: 212.676
• InChiKey: YGVLHWFQKYVLFY-UHFFFAOYSA-N

物化性质

• 沸点：
  276.8±23.0 °C(Predicted)
• 密度：
  1.128±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  避免氧化和水分侵蚀

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  8
• 海关编码：
  2918990090
• 包装等级：
  II
• 危险类别：
  8
• 危险品运输编号：
  UN3265
• 储存条件：
  保存方法：密封、阴凉、通风干燥处。

SDS

Name:	4-Isopropylphenoxyacetyl chloride Material Safety Data Sheet
Synonym:
CAS:	223128-33-4

Section 1 - Chemical Product MSDS Name:4-Isopropylphenoxyacetyl chloride Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
223128-33-4	4-Isopropylphenoxyacetyl chloride		unlisted

Hazard Symbols: C
Risk Phrases: 29 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Contact with water liberates toxic gas. Causes burns.
Potential Health Effects
Eye:
Causes eye burns. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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. Water Reactive. Material will react with water and may release a flammable and/or toxic gas.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide. DO NOT USE WATER!

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 223128-33-4: Personal Protective Equipment Eyes: Not available.
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: Liquid
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 available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H14ClO2
Molecular Weight: 213.68

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Moisture sensitive.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, strong bases, alcohols.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, phosgene gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 223128-33-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Isopropylphenoxyacetyl chloride - 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: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3265
Packing Group: II
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 29 Contact with water liberates toxic gas.
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 223128-33-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 223128-33-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 223128-33-4 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-异丙基苯氧基)乙酰氯 在 palladium on activated charcoal 四丁基氟化铵 、 溶剂黄146 、 环己烯 作用下， 以 四氢呋喃 、 吡啶 、 乙醇 为溶剂， 反应 3.0h， 生成 8-(N-acetyl-2-amino-fluorene)-N2-(p-isopropylphenoxyacetyl)-2'-deoxyguanosine
  参考文献：
  名称：

  Preparation of C8-Amine and Acetylamine Adducts of 2‘-Deoxyguanosine Suitably Protected for DNA Synthesis

  摘要：

  C8-Amine and acetylamine adducts of 2'-deoxyguanosine were synthesized. Our approach provides solutions for the coupling of aromatic amines to a protected 8-bromo-2'-deoxyguanosine derivative, for the selective acetylation of the coupled adduct at N-8 and for a protecting group scheme preserving the integrity of the base-labile N-8 acetyl group during DNA synthesis.

  DOI：

  10.1021/ol026474f
• 作为产物：
  描述：

  4-异丙基苯酚 在 氯化亚砜 、 potassium carbonate 、 sodium hydroxide 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 (4-异丙基苯氧基)乙酰氯
  参考文献：
  名称：

  金黄色葡萄球菌 RnpA 抑制剂：计算指导设计、合成和初步生物学评价

  摘要：

  抗生素耐药性正在全球蔓延，已成为现代医学中最重要的问题之一。在这种情况下，细菌 RNA 降解和加工机制是细菌活力的基本过程，可用于抗菌治疗。在金黄色葡萄球菌中， RnpA 被假设为这些机制的主要参与者之一。金黄色葡萄球菌RnpA 能够调节 mRNA 降解并与核酶 ( rnpB)，促进 ptRNA 成熟。相应的小分子筛选活动最近确定了几类 RnpA 抑制剂，它们的结构活性关系 (SAR) 仅被部分探索。因此，在目前的工作中，使用金黄色葡萄球菌的计算建模RnpA 我们确定了已知 RnpA 抑制剂的假定关键相互作用，并且我们使用这些信息来设计、合成和生物学评估新的潜在 RnpA 抑制剂。目前的结果可能有助于全面了解属于 RNPA2000 样氨基硫脲和 JC 样哌啶甲酰胺分子类别的 RnpA 抑制剂。我们评估了不同关键部分的重要性，例如 JC2 的二氯苯基和哌啶，以及 RNPA2000 的半硫代卡

  DOI：

  10.3390/antibiotics10040438

文献信息

• Amidocarboxylic acid derivatives
  申请人：Sankyo Company, Limited

  公开号：US06528525B1

  公开（公告）日：2003-03-04

  Amidocarboxylic acid derivatives of the formula: wherein R1 represents a hydrogen atom, etc.; R2 represents an alkylene group; R3 represents a hydrogen atom, etc.; R4 represents a hydrogen atom, etc.; X represents a substituted or unsubstituted aryl group, etc.,; Y represents an oxygen atom, etc.; Z represents an alkylene group, etc.; and W represents an alkyl group, etc.; and pharmacologically acceptable salts thereof and pharmacologically acceptable esters thereof are useful as the active ingredient of pharmaceutical compositions. They may be used to treat specified diseases, including diabetes mellitus, hyperlipemia, arteriosclerosis, hypertension, etc.

  公式为：其中R1代表氢原子，等等；R2代表烷基团；R3代表氢原子，等等；R4代表氢原子，等等；X代表取代或未取代的芳基团，等等；Y代表氧原子，等等；Z代表烷基团，等等；W代表烷基团，等等；以及其药理学上可接受的盐和药理学上可接受的酯作为药物组合物的活性成分是有用的。它们可用于治疗特定疾病，包括糖尿病、高脂血症、动脉硬化、高血压等。
• Discovery and development of a novel class of phenoxyacetyl amides as highly potent TRPM8 agonists for use as cooling agents
  作者：Alain Noncovich、Chad Priest、Jane Ung、Andrew P. Patron、Guy Servant、Paul Brust、Nicole Servant、Nathan Faber、Hanghui Liu、Nicole S. Gonsalves、Tanya L. Ditschun

  DOI：10.1016/j.bmcl.2017.04.003

  日期：2017.8

  The paper presents the activity trends for a novel series of phenoxyacetyl amides as human TRPM8 receptor agonists. This series encompasses in vitro activity values ranging from the micromolar to the picomolar levels. Sensory evaluation of these molecules highlights their relevance as cooling agents for oral applications. The positive outcome of the complete evaluation of N-(1H-pyrazol-3-yl)-N-(th

  本文介绍了一系列新型的苯氧基乙酰酰胺作为人类TRPM8受体激动剂的活性趋势。该系列涵盖了从微摩尔到皮摩尔水平的体外活性值。这些分子的感官评估突显了它们作为口腔用清凉剂的重要性。对N-（1H-吡唑-3-基）-N-（噻吩-2-基甲基）-2-（对甲苯氧基）乙酰胺进行全面评估的积极结果导致批准了公认的安全（GRAS）调味品和提取物制造商协会（FEMA）的状态为FEMA 4809。
• Oxadiazole-isopropylamides as Potent and Noncovalent Proteasome Inhibitors
  作者：Sevil Ozcan、Aslamuzzaman Kazi、Frank Marsilio、Bin Fang、Wayne C. Guida、John Koomen、Harshani R. Lawrence、Saïd M. Sebti

  DOI：10.1021/jm400221d

  日期：2013.5.23

  inhibited chymotrypsin-like (CT-L) activity (IC50 = 0.60 μM) with little effects on the other two major proteasome proteolytic activities, trypsin-like (T-L) and postglutamyl-peptide-hydrolysis-like (PGPH-L). LC–MS/MS and dialysis show that 1 is a noncovalent and rapidly reversible CT-L inhibitor. Focused library synthesis provided 11ad (PI-1840) with CT-L activity (IC50 = 27 nM). Detailed SAR studies

  对 50 000 ChemBridge 化合物库的筛选导致鉴定出恶二唑-异丙基酰胺1 (PI-1833)，其抑制胰凝乳蛋白酶样 (CT-L) 活性（IC 50 = 0.60 μM），对其他两种主要蛋白酶体几乎没有影响蛋白水解活性，胰蛋白酶样 (TL) 和谷氨酰肽水解样 (PGPH-L)。LC-MS/MS 和透析表明1是一种非共价且快速可逆的 CT-L 抑制剂。集中文库合成为11ad (PI-1840) 提供了 CT-L 活性 (IC 50= 27 纳米）。详细的 SAR 研究表明酰胺部分和两个苯环对修饰敏感。疏水性残基，如在对位丙基或丁基（未邻位或间位）的A环和一个的米-吡啶基团作为B环，显著提高活性。化合物11ad (IC 50 = 0.37 μM)在抑制完整 MDA-MB-468 人乳腺癌细胞中的 CT-L 活性和抑制其存活方面比1 (IC 50 = 3.5 μM)更有效。11ad的活
• Development of a fluorescent chalcone library and its application in the discovery of a mouse embryonic stem cell probe
  作者：Sung-Chan Lee、Nam-Young Kang、Sung-Jin Park、Seong-Wook Yun、Yogeswari Chandran、Young-Tae Chang

  DOI：10.1039/c2cc31662e

  日期：——

  We report the first fluorescent diamino-chalcone library and its application in the discovery of a mouse embryonic stem cell (mESC) probe. CDg4, a novel green fluorescent mESC probe was discovered through a high-content image based screening of 160 members of the chalcone library. Interestingly, the molecular binding target of CDg4 was identified as the glycogen of the stem cell colony surface, rather than a conventional protein target from an intracellular source.

  我们报道了第一个荧光二氨基查尔酮库及其在小鼠胚胎干细胞（mESC）探针发现中的应用。通过对160个查尔酮库成员进行高通量图像筛选，发现了一种新型绿色荧光mESC探针CDg4。有趣的是，CDg4的分子结合靶标被确定为干细胞集落表面的糖原，而不是传统的来自细胞内的蛋白质靶标。
• Novel inhibitors of Staphylococcus aureus RnpA that synergize with mupirocin
  作者：Nicole Lounsbury、Tess Eidem、Jennifer Colquhoun、George Mateo、Magid Abou-Gharbia、Paul M. Dunman、Wayne E. Childers

  DOI：10.1016/j.bmcl.2018.01.022

  日期：2018.4

  relevant strains of S. aureus, including MRSA. Structure-activity studies aimed at improving potency and replacing the potentially metabotoxic furan moiety led to the identification of a number of more potent analogs. Many of these new analogs possessed overt cellular toxicity that precluded their use as antibiotics but two derivatives, including compound 5o, displayed an impressive synergy with mupirocin

  我们最近发现RnpA是耐甲氧西林金黄色葡萄球菌（MRSA）的有希望的新药物发现靶标。RnpA是一种必需蛋白，被认为可以执行两个必需的细胞过程。作为RNA的一部分，Rnpa介导RNA降解。与rnpB结合可形成tRNA成熟所需的RNase P卤酶。高通量筛选确定RNPA2000是RnpA相关活性的抑制剂，对临床相关金黄色葡萄球菌具有抗菌活性。，包括MRSA。旨在提高效力并取代潜在的代谢毒性呋喃部分的结构活性研究导致鉴定出许多更有效的类似物。许多新的类似物具有明显的细胞毒性，因此不能用作抗生素，但包括衍生物5o在内的两种衍生物与莫匹罗星具有令人印象深刻的协同作用，后者是一种用于MSRA非定殖的抗生素，其有效性最近因细菌耐药性而受到损害。根据我们的研究结果，像5o这样的化合物可能最终可用于使对莫匹罗星耐药的细菌对莫匹罗星重新敏感。