环丁基4-氟苯基酮 | 31431-13-7

• 物质功能分类: 有机原料 - 酮类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 环丁基4-氟苯基酮
• 中文别名: 环丁基-4-氟基酮
• 英文名称: cyclobutyl(4-fluorophenyl)methanone
• 英文别名: Cyclobutyl 4-fluorophenyl ketone；cyclobutyl-(4-fluorophenyl)methanone
• CAS: 31431-13-7
• 化学式: C₁₁H₁₁FO
• 分子量: 178.206
• InChiKey: KMWTUCKAZFNWNG-UHFFFAOYSA-N

物化性质

• 沸点：
  125-127 °C (8 mmHg)
• 密度：
  1.0942 (estimate)
• 闪点：
  104 °C
• 稳定性/保质期：

  常温常压下稳定。

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914700090
• 安全说明：
  S24/25

SDS

Name:	Cyclobutyl-4-fluorophenyl ketone 98% Material Safety Data Sheet
Synonym:	CFK
CAS:	31431-13-7

Section 1 - Chemical Product MSDS Name:Cyclobutyl-4-fluorophenyl ketone 98% Material Safety Data Sheet
Synonym:CFK

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
31431-13-7	Cyclobutyl-4-fluorophenyl ketone	98	250-628-6

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
Produces irritation, characterized by a burning sensation, redness, tearing, inflammation, and possible corneal injury.
Skin:
May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material. Prolonged and/or repeated contact may cause defatting of the skin and dermatitis. May cause irritation with pain and stinging, especially if the skin is abraded.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause kidney damage. May cause central nervous system depression, characterized by excitement, followed by headache, dizziness, drowsiness, and nausea. Advanced stages may cause collapse, unconsciousness, coma and possible death due to respiratory failure.
Inhalation:
Inhalation of high concentrations may cause central nervous system effects characterized by nausea, headache, dizziness, unconsciousness and coma. Inhalation of vapor may cause respiratory tract irritation.
Chronic:
May cause allergic skin reaction in some individuals.

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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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:

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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. Vapors can travel to a source of ignition and flash back. Use water spray to keep fire-exposed containers cool.
Containers may explode in the heat of a fire. This chemical poses an explosion hazard. May form explosive peroxides. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective.

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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. Scoop up with a nonsparking tool, then place into a suitable container for disposal. Remove all sources of ignition. Provide ventilation. Clean up residual material by washing area with a 2-5% solution of soda ash.

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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. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep from contact with oxidizing materials. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 31431-13-7: 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 gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A NIOSH/MSHA approved or European Standard EN 149 air purifying respirator with an organic vapor cartridge or canister may be permissible under certain circumstances where airborne concentrations are expected. A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear yellow
Odor: characteristic odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 125-127 deg C @ 8 mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 104 deg C ( 219.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H11FO
Molecular Weight: 178.21

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures. This material may be sensitive to peroxide formation.
Conditions to Avoid:
Excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
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# 31431-13-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Cyclobutyl-4-fluorophenyl ketone - 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# 31431-13-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 31431-13-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 31431-13-7 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：

  环丁基4-氟苯基酮 在 tris(dibenzylideneacetone)dipalladium(0) chloroform complex 、 碘苯 、 sodium t-butanolate 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 5-chloro-1-(cyclobutylidene(4-fluorophenyl)methyl)-1H-indole
  参考文献：
  名称：

  N-甲苯磺酰hydr与吲哚衍生物的无配位Pd催化氧化偶联反应形成Csp 2 -N键

  摘要：

  在一种新的合成N-乙烯基唑的方法中，发现无配体的钯催化体系可利用N-甲苯磺酰hydr和NH唑类促进Csp 2 -N键形成反应。此过程显示了功能组的容忍度；高产率地获得了二，三和四取代的N-乙烯基唑。在最佳条件下，取决于偶合体的性质，反应以高的立体选择性进行。

  DOI：

  10.1021/jo401217x
• 作为产物：
  描述：

  cyclobutyl(4-fluorophenyl)methanol 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以94%的产率得到环丁基4-氟苯基酮
  参考文献：
  名称：

  [EN] NOVEL THYROMIMETICS
  [FR] NOUVEAUX THYROMIMÉTIQUES

  摘要：

  提供具有以下结构的化合物（I）的结构：或其药学上可接受的异构体、拉氏体、水合物、溶剂合物、同位素或盐，其中A、X1、X2、Q、R1、R2和n如本文所定义。这些化合物作为甲状腺类似物发挥作用，并可用于治疗神经退行性疾病和纤维化疾病等疾病。还提供含有这些化合物的药物组合物，以及它们的使用和制备方法。

  公开号：

  WO2020180624A1

文献信息

• [EN] PIPERAZINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF NEUROLOGICAL AND PSYCHIATRIC DISEASES<br/>[FR] DERIVES DE PIPERAZINE ET LEUR UTILISATION DANS LE TRAITEMENT DE MALADIES NEUROLOGIQUES ET PSYCHIATRIQUES
  申请人：GLAXO GROUP LTD

  公开号：WO2004101546A1

  公开（公告）日：2004-11-25

  The present invention relates to novel piperidine carbonyl piperazine derivatives having pharmacological activity, processes for their preparation, to compositions containing them and to their use in the treatment of neurological and psychiatric disorders.

  本发明涉及具有药理活性的新型哌啶羰基哌嗪衍生物，其制备方法，含有它们的组合物，以及它们在治疗神经和精神疾病中的用途。
• Method of regulating the growth of aquatic weeds with pyridine
  申请人：Eli Lilly and Company

  公开号：US04043790A1

  公开（公告）日：1977-08-23

  A method of regulating the growth of submerged and floating aquatic weeds which comprises adding a 2- or 4-substituted pyridinemethane or pyridinemethanol to a body of water containing the submerged and floating aquatic weeds to be regulated, in quantities sufficient to regulate the growth of the submerged and floating aquatic weeds therein. The disclosure also relates to novel compositions for carrying out the method.

  一种调节水下和漂浮水生杂草生长的方法，包括向含有待调节的水下和漂浮水生杂草的水体中添加2-或4-取代吡啶甲烷或吡啶甲醇，添加量足以调节其中水下和漂浮水生杂草的生长。该公开还涉及用于执行该方法的新型组合物。
• Pd-Catalyzed Reaction of Sterically Hindered Hydrazones with Aryl Halides: Synthesis of Tetra-Substituted Olefins Related to <i>iso</i>-Combretastatin A4
  作者：Etienne Brachet、Abdallah Hamze、Jean-François Peyrat、Jean-Daniel Brion、Mouad Alami

  DOI：10.1021/ol101639g

  日期：2010.9.17

  PdCl2(MeCN)2 in combination with dppp proved to be a powerful and efficient catalyst for the coupling of sterically hindered N-arylsulfonylhydrazones with aryl halides, thus providing a flexible and convergent access to tetrasubstituted olefins related to iso-combretastatin A4 in good yields. This new protocol has been applied successfully to the formal synthesis of biphenylisopropylidene 4-pyridine

  PdCl 2（MeCN）2与dppp的结合被证明是一种强大而有效的催化剂，可用于将位阻N-芳基磺酰catalyst与芳基卤化物偶合，从而以高收率灵活，收敛地获得与异-combretastatin A4有关的四取代烯烃。该新方案已成功应用于生物学上感兴趣的联苯异亚丙基4-吡啶CYP17抑制剂12b的正式合成。
• Piperazine derivates and their use for the treatment of neurological and psychiatric diseases
  申请人：Bruton Gordon

  公开号：US20070054917A1

  公开（公告）日：2007-03-08

  The present invention relates to novel piperidine carbonyl piperazine derivatives having pharmacological activity, processes for their preparation, to compositions containing them and to their use in the treatment of neurological and psychiatric disorders.

  本发明涉及具有药理活性的新型哌啶羰基哌嗪衍生物，其制备方法，包含它们的组合物以及它们在神经系统和精神疾病治疗中的应用。
• Formal <i>γ</i>−C−H Functionalization of Cyclobutyl Ketones: Synthesis of <i>cis</i>‐1,3‐Difunctionalized Cyclobutanes
  作者：Zhoulong Fan、Daniel A. Strassfeld、Han Seul Park、Kevin Wu、Jin‐Quan Yu

  DOI：10.1002/anie.202303948

  日期：2023.6.19

  A sequential C−H/C−C functionalization strategy was reported to effect the otherwise challenging synthesis of 1,3-disubstituted cyclobutane building blocks. Numerous aryl, heteroaryl, alkenyl, and alkynyl groups can be installed at the 3-position of the cyclobutane ring with exclusive cis-selectivity.

  据报道，连续的 C−H/C−C 官能化策略可以实现原本具有挑战性的 1,3-二取代环丁烷结构单元的合成。许多芳基、杂芳基、烯基和炔基可以以排他的顺式选择性安装在环丁烷环的3-位上。