2-苯氧基烟酸甲酯 | 36701-88-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-苯氧基烟酸甲酯
• 英文名称: methyl 2-phenoxynicotinate
• 英文别名: methyl 2-phenoxypyridine-3-carboxylate
• CAS: 36701-88-9
• 化学式: C₁₃H₁₁NO₃
• 分子量: 229.235
• InChiKey: CYBVAKNBOUITGD-UHFFFAOYSA-N

物化性质

• 沸点：
  329.0±27.0 °C(Predicted)
• 密度：
  1.199±0.06 g/cm3(Predicted)
• 溶解度：
  26.5 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  48.4
• 氢给体数：
  0
• 氢受体数：
  4

SDS

Name:	Methyl 2-phenoxynicotinate 97% Material Safety Data Sheet
Synonym:	Methyl 2-phenoxypyridine-3-carboxylat
CAS:	36701-88-9

Section 1 - Chemical Product MSDS Name:Methyl 2-phenoxynicotinate 97% Material Safety Data Sheet
Synonym:Methyl 2-phenoxypyridine-3-carboxylat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
36701-88-9	Methyl 2-phenoxynicotinate	97%	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.
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:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 36701-88-9: 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: Solid
Color: off-white
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: C13H11NO3
Molecular Weight: 229

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 36701-88-9: US5902457 LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2-phenoxynicotinate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 36701-88-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 36701-88-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36701-88-9 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：

  2-苯氧基烟酸甲酯 在 sodium hydroxide 作用下， 以 乙醚 、 甲苯 为溶剂， 反应 6.0h， 生成 (2-phenoxypyridin-3-yl)methanol
  参考文献：
  名称：

  含芳氧基吡啶部分的新型嘧啶胺衍生物的设计，合成及结构-活性关系

  摘要：

  由于嘧啶胺的独特作用方式，新颖的化学结构和缺乏报道的抗药性，因此是发现农用化学先导化合物的理想模板。为了开发对黄瓜霜霉病（CDM）有效的新型嘧啶胺杀菌剂，通过使用最近报道的中间体衍生化方法（IDM）设计并合成了一系列含有芳氧基吡啶部分的新型嘧啶胺衍生物。所有化合物的结构均通过1 H NMR，元素分析，HRMS和X射线衍射鉴定。生物测定表明，某些标题化合物对CDM表现出优异的杀真菌活性。化合物9的活性最高（EC 50= 0.19 mg / L），明显优于市售杀菌剂diflumetorim，flumorph和cyazofamid。探索了合成的嘧啶胺的结构与杀菌活性之间的关系。研究表明，化合物9是有希望的杀真菌剂，可用于进一步开发。

  DOI：

  10.1021/acs.jafc.6b05580
• 作为产物：
  描述：

  2-氯烟酸甲酯 、 苯酚 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 生成 2-苯氧基烟酸甲酯
  参考文献：
  名称：

  含芳氧基吡啶部分的新型嘧啶胺衍生物的设计，合成及结构-活性关系

  摘要：

  由于嘧啶胺的独特作用方式，新颖的化学结构和缺乏报道的抗药性，因此是发现农用化学先导化合物的理想模板。为了开发对黄瓜霜霉病（CDM）有效的新型嘧啶胺杀菌剂，通过使用最近报道的中间体衍生化方法（IDM）设计并合成了一系列含有芳氧基吡啶部分的新型嘧啶胺衍生物。所有化合物的结构均通过1 H NMR，元素分析，HRMS和X射线衍射鉴定。生物测定表明，某些标题化合物对CDM表现出优异的杀真菌活性。化合物9的活性最高（EC 50= 0.19 mg / L），明显优于市售杀菌剂diflumetorim，flumorph和cyazofamid。探索了合成的嘧啶胺的结构与杀菌活性之间的关系。研究表明，化合物9是有希望的杀真菌剂，可用于进一步开发。

  DOI：

  10.1021/acs.jafc.6b05580

文献信息

• [EN] PYRIDAZINONES AND METHODS OF USE THEREOF<br/>[FR] PYRIDAZINONES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：GOLDFINCH BIO INC

  公开号：WO2019055966A3

  公开（公告）日：2019-04-18
• Selective C–H Bond Fluorination of Phenols with a Removable Directing Group: Late-Stage Fluorination of 2-Phenoxyl Nicotinate Derivatives
  作者：Shao-Jie Lou、Qi Chen、Yi-Feng Wang、Dan-Qian Xu、Xiao-Hua Du、Jiang-Qi He、Yang-Jie Mao、Zhen-Yuan Xu

  DOI：10.1021/acscatal.5b00306

  日期：2015.5.1

  A facile and site-selective C-H bond fluorination of phenols using removable 2-pyridyloxy group as an auxiliary was developed. Alternatively, late-stage C-H bond fluorination of bioactive 2-phenoxyl nicotinate derivatives and diflufenican were also feasible under the present strategy.
• MIXALEV A. I.; KONSHIN M. E., IZV. VYSSH. UCHEB. ZAVEDENIJ. XIMIYA I XIM. TEXNOL.,
  作者：MIXALEV A. I.、 KONSHIN M. E.

  DOI：——

  日期：——
• PYRIDAZINONES AND METHODS OF USE THEREOF
  申请人：Goldfinch Bio, Inc.

  公开号：EP3684364A2

  公开（公告）日：2020-07-29
• Design, Synthesis, and Structure–Activity Relationship of New Pyrimidinamine Derivatives Containing an Aryloxy Pyridine Moiety
  作者：Aiying Guan、Changling Liu、Wei Chen、Fan Yang、Yong Xie、Jinbo Zhang、Zhinian Li、Mingan Wang

  DOI：10.1021/acs.jafc.6b05580

  日期：2017.2.15

  agrochemical lead compounds due to its unique mode of action, novel chemical structure, and lack of reported resistance. To develop a new pyrimidinamine fungicide effective against cucumber downy mildew (CDM), a series of new pyrimidinamine derivatives containing an aryloxy pyridine moiety were designed and synthesized by employing the recently reported intermediate derivatization method (IDM). The structures

  由于嘧啶胺的独特作用方式，新颖的化学结构和缺乏报道的抗药性，因此是发现农用化学先导化合物的理想模板。为了开发对黄瓜霜霉病（CDM）有效的新型嘧啶胺杀菌剂，通过使用最近报道的中间体衍生化方法（IDM）设计并合成了一系列含有芳氧基吡啶部分的新型嘧啶胺衍生物。所有化合物的结构均通过1 H NMR，元素分析，HRMS和X射线衍射鉴定。生物测定表明，某些标题化合物对CDM表现出优异的杀真菌活性。化合物9的活性最高（EC 50= 0.19 mg / L），明显优于市售杀菌剂diflumetorim，flumorph和cyazofamid。探索了合成的嘧啶胺的结构与杀菌活性之间的关系。研究表明，化合物9是有希望的杀真菌剂，可用于进一步开发。