1-(3-氟苯基)环戊甲酸 | 214262-97-2

• 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: 1-(3-氟苯基)环戊甲酸
• 中文别名: 1-(3-氟苯基)环戊烷羧酸
• 英文名称: 1-(3-fluorophenyl)cyclopentanecarboxylic acid
• 英文别名: 1-(3-fluorophenyl)cyclopentane-1-carboxylic acid
• CAS: 214262-97-2
• 化学式: C₁₂H₁₃FO₂
• mdl: MFCD00800624
• 分子量: 208.232
• InChiKey: RLAKVCCLVVITLS-UHFFFAOYSA-N

物化性质

• 熔点：
  149 °C
• 沸点：
  343.4±35.0 °C(Predicted)
• 密度：
  1.1262 (estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	1-(3-Fluorophenyl)cyclopentanecarboxylic acid 98% Material Safety Data Sheet
Synonym:	None
CAS:	214262-97-2

Section 1 - Chemical Product MSDS Name:1-(3-Fluorophenyl)cyclopentanecarboxylic acid 98% Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
214262-97-2	1-(3-Fluorophenyl)cyclopentanecarboxyl	98	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:

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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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use extinguishing media most appropriate for the surrounding fire.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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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. Minimize dust generation and accumulation. 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 tightly closed container. 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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 214262-97-2: 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: Powder
Color: light gray
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 149 - 153 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: C12H13FO2
Molecular Weight: 208.09

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, 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# 214262-97-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(3-Fluorophenyl)cyclopentanecarboxylic acid - 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# 214262-97-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 214262-97-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 214262-97-2 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：

  1-(3-氟苯基)环戊甲酸 在 N-Boc-L-缬氨酸 、 碘苯二乙酸 、 potassium acetate 、 palladium diacetate 作用下， 以 叔丁醇 为溶剂， 反应 12.0h， 以58%的产率得到5-Fluorospiro[1-benzofuran-3,1'-cyclopentane]-2-one
  参考文献：
  名称：

  Pd(II)-Catalyzed Enantioselective C–H Activation/C–O Bond Formation: Synthesis of Chiral Benzofuranones

  摘要：

  Pd(II)-catalyzed enantioselective C-H activation of phenylacetic acids followed by an intramolecular C-O bond formation afforded chiral benzofuranones. This reaction provides the first example of enantioselecctive C-H functionalizations through Pd(II)/Pd(IV) redox catalysis.

  DOI：

  10.1021/ja311259x

文献信息

• [EN] 2-AMINOTHIAZOLE COMPOUNDS USEFUL AS ASPARTYL PROTEASE INHIBITORS<br/>[FR] COMPOSES DE 2-AMINOTHIAZOLE UTILES EN TANT QU'INHIBITEURS DE L'ASPARTYLE-PROTEASE
  申请人：MERCK & CO INC

  公开号：WO2005097767A1

  公开（公告）日：2005-10-20

  The present invention is directed to 2-aminothiazole compounds which are aspartyl protease inhibitors, and are inhibitors of both the beta-secretase enzyme and HIV protease, and that are useful in the treatment of diseases in which the beta-secretase enzyme and HIV are involved, such as Alzheimer's disease, HIV Infection and AIDS. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the treatment of such diseases in which the beta-secretase enzyme and HIV protease are involved.

  本发明涉及2-氨基噻唑化合物，它们是天冬氨酸蛋白酶抑制剂，同时也是β-分泌酶和HIV蛋白酶的抑制剂，可用于治疗涉及β-分泌酶和HIV的疾病，如阿尔茨海默病、HIV感染和艾滋病。该发明还涉及包含这些化合物的药物组合物，以及在治疗涉及β-分泌酶和HIV蛋白酶的疾病中使用这些化合物和组合物。
• Synthesis of Unnatural α‐Amino Acid Derivatives via Light‐Mediated Radical Decarboxylative Processes
  作者：Kay Merkens、Francisco José Aguilar Troyano、Jonas Djossou、Adrián Gómez‐Suárez

  DOI：10.1002/adsc.202000300

  日期：2020.6.15

  Unnatural amino acids (UAAs) are key building blocks with widespread application across several scientific fields. Therefore, it is highly attractive to develop straightforward and simple methodologies capable of granting quick access to these species. Herein we report a light‐mediated protocol for the synthesis of UAA via radical decarboxylative processes. This methodology, which employs readily available

  非天然氨基酸（UAA）是关键组成部分，已在多个科学领域中得到广泛应用。因此，开发能够允许快速访问这些物种的简单明了的方法论具有很高的吸引力。本文中，我们报告了一种通过自由基脱羧过程合成UAA的光介导协议。这种方法采用了容易获得的丰富原料，例如羧酸和α-酮酸，在非常温和的反应条件下进行，显示出很高的官能团耐受性。此外，自由基反应的产物可以很容易地衍生化，从而可以快速获得复杂的UAA。
• MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR PROTEIN
  申请人：AbbVie S.à.r.l.

  公开号：US20170305891A1

  公开（公告）日：2017-10-26

  The present invention provides for compounds of formula (I) wherein R 1 , m, Z, G 1 , R 2 , and R 3 have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions mediated and modulated by CFTR, including cystic fibrosis, Sjögren's syndrome, pancreatic insufficiency, chronic obstructive lung disease, and chronic obstructive airway disease. Also provided are pharmaceutical compositions comprised of one or more compounds of formula (I).

  本发明提供了以下式（I）的化合物，其中R1、m、Z、G1、R2和R3具有规范中定义的任何值，以及其药学上可接受的盐，这些化合物可用作治疗由CFTR介导和调节的疾病和症状的药物，包括囊性纤维化、Sjögren综合征、胰腺功能不全、慢性阻塞性肺病和慢性阻塞性气道疾病的药物。还提供了由一个或多个式（I）化合物组成的药物组合物。
• A modular flow reactor for performing Curtius rearrangements as a continuous flow process
  作者：Marcus Baumann、Ian R. Baxendale、Steven V. Ley、Nikzad Nikbin、Christopher D. Smith、Jason P. Tierney

  DOI：10.1039/b801631n

  日期：——

  The use of a mesofluidic flow reactor is described for performing Curtius rearrangement reactions of carboxylic acids in the presence of diphenylphosphoryl azide and trapping of the intermediate isocyanates with various nucleophiles.

  描述了使用中流体流动反应器在二苯基磷酰基叠氮化物存在下进行羧酸的库尔修斯重排反应并用各种亲核试剂捕集中间异氰酸酯。
• [EN] 5-ARYL-3,9-DIAZASPIRO[5.5]UNDECAN-2-ONE COMPOUNDS<br/>[FR] COMPOSÉS 5-ARYL-3,9-DIAZASPIRO[5.5]UNDÉCAN-2-ONE
  申请人：BAYER AG

  公开号：WO2020048830A1

  公开（公告）日：2020-03-12

  The present invention covers 5-aryl-3,9-diazaspiro[5.5]undecan-2-one compounds of general formula (I) and general formula (l-a): in which A, R1 and R2 are as defined herein, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment and/or prophylaxis of diseases, and compounds of general formula (l-c) and general formula (l-d): in which R1 and R2 are as defined herein, for the treatment and/or prophylaxis of diseases, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions.

  本发明涵盖了一般式(I)和一般式(l-a)的5-芳基-3,9-二氮杂螺[5.5]十一碳酮化合物：其中A，R1和R2如本文所定义，含有所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗和/或预防疾病的药物组合物的用途，以及一般式(l-c)和一般式(l-d)的化合物：其中R1和R2如本文所定义，用于治疗和/或预防疾病，含有所述化合物的药物组合物和组合物，以及利用所述化合物制造药物组合物的用途。