4-氟-alpha-环丙基-alpha-(4-氟苯基)-苄醇 | 427-53-2

• 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-氟-alpha-环丙基-alpha-(4-氟苯基)-苄醇
• 英文名称: Cyclopropyl-bis-<4-fluor-phenyl>-methanol
• 英文别名: cyclopropylbis(4-fluorophenyl)methanol；Cyclopropyl-bis-(4-fluor-phenyl)-methanol；4-fluoro-α-cyclopropyl-α-(4-fluorophenyl)-benzylic alcohol；4-Fluoro-alpha-cyclopropyl-alpha-(4-fluorophenyl)-benzylic alcohol；cyclopropyl-bis(4-fluorophenyl)methanol
• CAS: 427-53-2
• 化学式: C₁₆H₁₄F₂O
• 分子量: 260.283
• InChiKey: YAKFETHTYBAIJR-UHFFFAOYSA-N

物化性质

• 沸点：
  365.6±32.0 °C(Predicted)
• 密度：
  1.292±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2906299090

SDS

Name:	4-Fluoro-alpha-cyclopropyl-alpha-- Material Safety Data Sheet
Synonym:
CAS:	427-53-2

Section 1 - Chemical Product MSDS Name:4-Fluoro-alpha-cyclopropyl-alpha-- Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
427-53-2	4-FLUORO-ALPHA-CYCLOPROPYL-ALPHA--	95%	207-049-9

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

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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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
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:

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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.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant 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. Clean up spills immediately, observing precautions in the Protective Equipment section.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 427-53-2: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Not available.
Color: Oily light yellow liquid
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 0 deg C
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: C16H14F2O
Molecular Weight: 260.27

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 427-53-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-FLUORO-ALPHA-CYCLOPROPYL-ALPHA-- (4-FLUOROPHENYL)-BENZENEMETHANOL, 95% - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 427-53-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 427-53-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 427-53-2 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-氟-alpha-环丙基-alpha-(4-氟苯基)-苄醇 生成 1-[4-氯-1-(4-氟苯基)丁-1-烯基]-4-氟苯
  参考文献：
  名称：

  STRUPCZEWSKI, J. T.;ALLEN, R. C.

  摘要：

  DOI：
• 作为产物：
  描述：

  环丙基溴化镁 、 4,4'-二氟二苯甲酮 以 四氢呋喃 为溶剂， 以80%的产率得到4-氟-alpha-环丙基-alpha-(4-氟苯基)-苄醇
  参考文献：
  名称：

  通过布朗斯台德酸催化环丙基甲醇与水和亲电子卤化物的羟基化/卤化反应，快速获得卤代氢呋喃

  摘要：

  描述了一种一锅两步的方法，该方法通过用H 2 O和N-卤代琥珀酰亚胺（NXS，X = 1，Br，Cl）或Selectfluor进行TfOH催化的环丙基甲醇的羟基化/卤环化来有效地制备3-卤代氢呋喃。反应在温和且操作简单的条件下快速进行，催化剂负载量低至1 mol％，并以中等至优异的收率提供了3-卤代氢呋喃产物，并且在大多数情况下，具有较好的顺式非对映选择性。已证明该方法适用于含有吸电子，给电子和空间上有需求的官能团和亲电子卤化物源的环丙基甲醇。建议该机理涉及通过布朗斯台德酸催化剂使醇底物质子化和使原料电离。这导致环丙烷部分的开环和原位形成均一醇中间体，其在用亲电子卤化物源处理后进行分子内的卤代环化反应，得到卤代氢呋喃。所观察到的顺式产物选择性被认为是由在反应程序来确定通过原位产生的不饱和醇中间体包含（ž动力学控制条件下的α-烯烃部分。

  DOI：

  10.1021/jo102374z
• 作为试剂：
  描述：

  4-氟苯基环丙基甲酮 、 4-氟苯基溴化镁 、 1,1'-(4-氯-1-丁烯亚基)二苯 在 氮气 、 Brine 、 乙醚 、 碳酸氢钠 、 magnesium sulfate 、 4-氟-alpha-环丙基-alpha-(4-氟苯基)-苄醇 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以1,1-Bis(4-fluorophenyl)-4-chloro-1-butene (780 mg, 88%) was obtained as a colorless oil的产率得到1-[4-氯-1-(4-氟苯基)丁-1-烯基]-4-氟苯
  参考文献：
  名称：

  Substituted heterocycle fused gamma-carbolines

  摘要：

  本发明涉及由结构式（I）表示的某些新化合物或其药学上可接受的盐形式，其中R1、R5、R6a、R6b、R7、R8、R9、X、b、k、m和n以及虚线在本文中描述。本发明还涉及包含这些新化合物作为活性成分的药物制剂以及利用这些新化合物及其制剂治疗某些疾病。本发明的化合物是5-羟色胺激动剂和拮抗剂，可用于控制或预防中枢神经系统疾病，包括肥胖症、焦虑症、抑郁症、精神病、精神分裂症、睡眠障碍、性功能障碍、偏头痛、头痛相关疾病、社交恐惧症以及胃肠道疾病，如胃肠道运动功能障碍。

  公开号：

  US06713471B1

文献信息

• Studien über Konstitution und Wirkung von relativ apolaren, lipoïdaffinen Kontaktinsektiziden. 3. Mitteilung. Cyclopropanderivate
  作者：V. Biro、W. Voegtli、Paul Läuger

  DOI：10.1002/hlca.19540370738

  日期：——

  Wirkung verantwortlich sei und die Trichlormethylgruppe die Lipoïdaffinität der Gesamtmolekel erhöhe, wurde, in Anlehnung an die Meyer-Overton'sche Theorie der Narkotika, die Trichlormethylgruppe durch Cycloalkangruppen, speziell die Cyclopropylgruppe ersetzt. Auch weitere Cyclopropanderivate, insbesondere 1,1-Diphenyl- und 1,2-Diphenyl-cyclopropan-Abkömmlinge werden beschrieben und deren insektizide Wirkung

  Ausgehend冯明镜Arbeitshypothese，DASS在DER DDT-GRUPPE DAS p，p'-二substituierte Diphenylmethansystem在erster临界线献给insektizide Wirkung verantwortlich SEI UND模模具Trichlormethylgruppe死LipoïdaffinitätDER Gesamtmolekelerhöhe，wurde，在Anlehnung一个模具迈耶-奥弗顿“血清胆碱酯酶Theorie DER纳尔科蒂卡（Narkotika），三环甲基丙烯酸酯（Cycloalkangruppen），三环甲基丙烯酸酯（Trichloromethylgruppe），环糊精（sepziell），环糊精（Cyclopropylgruppe ersetzt）。诸如1,2-二苯基环丙烷和1,2-二苯基-环丙烷-Abkömmlingewerden
• 3-(1-Substituted-4-piperidyl)-1,2-benzisoxazoles
  申请人：Hoechst-Roussel Pharmaceuticals Inc.

  公开号：US04352811A1

  公开（公告）日：1982-10-05

  Novel 3-(1-substituted-4-piperidyl)-1,2-benzisoxazoles, processes for the preparation thereof, and methods of treating psychoses employing compounds and compositions thereof are disclosed.

  本发明公开了3-(1-取代-4-哌啶基)-1,2-苯并异噁唑类化合物的制备方法，以及使用这些化合物和组合物治疗精神病的方法。
• 3-(1-Substituted-4-piperidyl)-1,2-benzisoxazoles, a process for the preparation thereof, a pharmaceutical composition comprising the same, and their use as medicaments
  申请人：HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED

  公开号：EP0079564A1

  公开（公告）日：1983-05-25

  Novel 3-(1-substituted-4-piperidyl)-1,2-benzisoxazoles, of the formula 1 wherein X is halogen, loweralkyl, loweralkoxy or hydroxy and m is 0, 1 or 2, R is a group of the formula wherein n is 2 or 3; a group of the formula wherein n is 2 or 3; a group of the formula wherein n is 2 or 3; a group of the formula wherein R, and R2 are each independently hydrogen or loweralkyl, R3 is hydrogen, halogen or loweralkyl and n is 2 or 3: a group of the formula wherein R4 is hydrogen or loweralkyl, R5 is hydrogen, halogen or loweralkyl; and n is 2 or 3; and a group of the formula the optical antipodes thereof; or pharmaceutically acceptable acid addition salts thereof. processes for the preparation thereof, their use for treating psychoses and compositions thereof are disclosed.

  式 1 的新型 3-(1-取代-4-哌啶基)-1,2-苯并异噁唑 其中 X 为卤素、低级烷基、低级烷氧基或羟基，m 为 0、1 或 2，R 为式中的基团 式中 n 为 2 或 3 的基团 式中 n 为 2 或 3 的基团 式中 n 为 2 或 3 的基团 其中 R 和 R2 各自独立地为氢或低级烷基，R3 为氢、卤素或低级烷基，且 n 为 2 或 3 的式子的基团 其中 R4 是氢或低级烷基，R5 是氢、卤素或低级烷基，且 n 是 2 或 3；以及式中的基团 其光学反义词；或其药学上可接受的酸加成盐。 公开了其制备工艺、治疗精神病的用途及其组合物。
• STRUPCZEWSKI, J. T.;ALLEN, R. C.
  作者：STRUPCZEWSKI, J. T.、ALLEN, R. C.

  DOI：——

  日期：——
• SUBSTITUTED HETEROCYCLE FUSED GAMMA-CARBOLINES
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：EP1192165A2

  公开（公告）日：2002-04-03