3-氯苯丙酮 | 14123-60-5

• 物质功能分类: 香精与香料 - 合成香料 - 酮类香料
• 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-氯苯丙酮
• 中文别名: 间氯苯基丙酮；1-(3-氯苯基)丙-2-酮；1-(3-氯苯基)-2-丙酮
• 英文名称: 3-chlorophenylacetone
• 英文别名: 1-(3-chlorophenyl)propan-2-one；1-(3-chlorophenyl)-2-propanone；1-(3-chlorophenyl)acetone
• CAS: 14123-60-5
• 化学式: C₉H₉ClO
• mdl: MFCD00082872
• 分子量: 168.623
• InChiKey: VCNYPJMEQHTAHS-UHFFFAOYSA-N

物化性质

• 沸点：
  99°C/5mmHg(lit.)
• 密度：
  1.1115 (rough estimate)
• 溶解度：
  氯仿（微溶）、甲醇（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S24/25
• 危险类别码：
  R22,R52
• 海关编码：
  2914700090
• 危险性防范说明：
  P273
• 危险性描述：
  H302,H412
• 储存条件：
  存储条件：室温下，需密闭保存。

SDS

Name:	3-Chlorophenylacetone 94% Material Safety Data Sheet
Synonym:	None Known
CAS:	14123-60-5

Section 1 - Chemical Product MSDS Name:3-Chlorophenylacetone 94% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
14123-60-5	3-Chlorophenylacetone	94%	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
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# 14123-60-5: 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: Clear liquid
Color: yellow
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: C9H9ClO
Molecular Weight: 168.62

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 14123-60-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chlorophenylacetone - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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# 14123-60-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 14123-60-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 14123-60-5 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：

  3-氯苯丙酮 在 磺酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 1-chloro-1-(3-chlorophenyl)acetone
  参考文献：
  名称：

  一种含哌啶噻唑类化合物在制备杀菌剂中的 应用及其制备方法

  摘要：

  本发明公开了提供了一种含哌啶噻唑类化合物作为杀菌剂在防治黄瓜霜霉病和水稻纹枯病中的应用，以及含哌啶噻唑类化合物的制备方法。本发明提供了含哌啶噻唑类化合物的一种新的应用，该类化合物是具有杀菌活性的新化合物，为哌啶噻唑类农药研发提供了基础，本发明的制备方法为杀菌剂的制备提供了原料基础。

  公开号：

  CN107646855B
• 作为产物：
  描述：

  (E)-3-(3-chlorophenyl)-2-methylprop-2-enoyl chloride 在 sodium azide 、 四丁基溴化铵 、 水 作用下， 以 四氯化碳 为溶剂， 反应 1.5h， 以4.3 g的产率得到3-氯苯丙酮
  参考文献：
  名称：

  通过 Curtius 重排从 (E)-3-Aryl-2-甲基丙烯酸方便有效地一锅法合成芳基丙酮

  摘要：

  开发了一种方便有效的方法，用于通过 Curtius 重排从 (E)-3-芳基-2-甲基丙烯酸合成芳基丙酮。(E)-3-芳基-2-甲基丙烯酰叠氮化物的Curtius重排和随后的水解在四氯化碳和含有催化量四丁基溴化铵的水的两相介质中在温和的温度下进行，得到82-93中的相应衍生物％ 屈服。

  DOI：

  10.1055/s-0036-1588905

文献信息

• [EN] NAPTHALENE ACETIC ACID DERIVATIVES AGAINST HIV INFECTION<br/>[FR] DÉRIVÉS D'ACIDE NAPHTALÈNE ACÉTIQUE CONTRE L'INFECTION PAR LE VIH
  申请人：GILEAD SCIENCES INC

  公开号：WO2013103738A1

  公开（公告）日：2013-07-11

  The invention provides compounds and salts thereof as d herein. The invention also provides pharmaceutical compositions comprising a compound disclosed herein, processes for preparing compounds disclosed herein, intermediates useful for preparing compounds disclosed herein and therapeutic methods for treating an HIV infection, treating the proliferation of the HIV virus, treating AIDS or delaying the onset of AIDS or ARC symptoms in a mammal using compounds disclosed herein.

  该发明提供了作为d的化合物及其盐。该发明还提供了包括本文所披露的化合物的药物组合物，用于制备本文所披露的化合物的过程，用于制备本文所披露的化合物的中间体，以及使用本文所披露的化合物治疗HIV感染、治疗HIV病毒的增殖、治疗艾滋病或延缓哺乳动物发生艾滋病或ARC症状的治疗方法。
• [EN] SPIROLACTAM CGRP RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DE RÉCEPTEUR DE CGRP À BASE DE SPIROLACTAME
  申请人：MERCK SHARP & DOHME

  公开号：WO2013169567A1

  公开（公告）日：2013-11-14

  The present invention is directed to spirolactam analogues which are antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which CGRP is involved, such as migraine. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which CGRP is involved.

  本发明涉及螺内酰胺类似物，其为CGRP受体拮抗剂，可用于治疗或预防涉及CGRP的疾病，如偏头痛。该发明还涉及包含这些化合物的药物组合物，以及在预防或治疗涉及CGRP的这类疾病中使用这些化合物和组合物。
• Development of general methods for the synthesis of new substituted allyl bromides as promising alkenylating agents
  作者：A. I. Moskalenko、V. I. Boev

  DOI：10.1134/s1070428014070069

  日期：2014.7

  A general procedure has been developed for the synthesis of hitherto unknown substituted allyl bromides. The procedure includes preparation of the corresponding α,β-unsaturated carboxylic acid esters from accessible ketones according to the Horner-Emmons reaction, reduction of these esters with diisobutylaluminum hydride to allylic alcohols, and substitution of the hydroxy group by bromine by the action

  已经开发了用于合成迄今未知的取代的烯丙基溴的通用方法。该方法包括根据霍纳-埃蒙斯反应，从易得的酮中制备相应的α，β-不饱和羧酸酯，将其用氢化二异丁基铝还原为烯丙基醇，并通过PBr的作用将溴取代成羟基3。合成的不饱和化合物的E，Z异构体比例为3：1至4：1。
• Dihydropyrrolones as bacterial quorum sensing inhibitors
  作者：Basmah Almohaywi、Tsz Tin Yu、George Iskander、Daniel S.H. Chan、Kitty K.K. Ho、Scott Rice、David StC. Black、Renate Griffith、Naresh Kumar

  DOI：10.1016/j.bmcl.2019.03.004

  日期：2019.5

  through quorum sensing (QS), which is an intercellular communication system mediated by the binding of signaling molecules to QS receptors such as LasR. In this study, a range of dihydropyrrolone (DHP) analogues were synthesized via the lactone-lactam conversion of lactone intermediates. The synthesized compounds were tested for their ability to inhibit QS, biofilm formation and bacterial growth of

  细菌通过群体感应（QS）调节其致病性和生物膜形成，群体感应是一种细胞间通讯系统，通过信号分子与QS受体（例如LasR）的结合而介导。在这项研究中，通过内酯中间体的内酯-内酰胺转化合成了一系列二氢吡咯烷酮（DHP）类似物。测试了合成的化合物抑制铜绿假单胞菌的QS，生物膜形成和细菌生长的能力。这些化合物也停靠在LasR晶体结构中，以合理化所观察到的结构-活性关系。在这项研究中鉴定出的最具活性的化合物是化合物9i，在31.25 µM时QS抑制率为63.1％，在250 µM时生物膜减少了60％，对细菌细胞的生长只有中等毒性。
• 一种含哌啶噻唑杂环的α-氨基酸衍生物及其 制备方法和应用
  申请人：浙江工业大学

  公开号：CN109354589B

  公开（公告）日：2021-02-09

  本发明公开了一种含哌啶噻唑杂环的α‑氨基酸衍生物，具有式Ⅰ所示的结构通式：其中，式Ⅰ中，Ar为苯基或取代苯基，取代苯基的取代基为三氟甲基、氟、氯或溴中的一种，R为H、异丙基中的一种。并公开了其制备方法，以及作为杀虫剂对粘虫防治上的应用。本发明提供了一种新型含哌啶噻唑杂环的α‑氨基酸衍生物，制备方法简便，可用于粘虫虫害的防治，尤其对粘虫具有良好的杀虫活性，为氨基酸类农药的研究开发提供了基础。