2-(4-氯苯氧基)烟酰胺 | 175135-80-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-(4-氯苯氧基)烟酰胺
• 英文名称: 2-(4-chlorophenoxy)nicotinamide
• 英文别名: 2-(4-chlorophenoxy)pyridine-3-carboxamide
• CAS: 175135-80-5
• 化学式: C₁₂H₉ClN₂O₂
• 分子量: 248.669
• InChiKey: CBSIEDJQUZNDOY-UHFFFAOYSA-N

物化性质

• 熔点：
  150 °C
• 沸点：
  419.9±35.0 °C(Predicted)
• 密度：
  1.352±0.06 g/cm3(Predicted)
• 溶解度：
  >37.3 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  65.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090

SDS

Name:	2-(4-Chlorophenoxy)nicotinamide 97% Material Safety Data Sheet
Synonym:	2-(4-Chlorophenoxy)pyridine-3-carboxamid
CAS:	175135-80-5

Section 1 - Chemical Product MSDS Name:2-(4-Chlorophenoxy)nicotinamide 97% Material Safety Data Sheet
Synonym:2-(4-Chlorophenoxy)pyridine-3-carboxamid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175135-80-5	2-(4-Chlorophenoxy)nicotinamide	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# 175135-80-5: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 150 - 152 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H9ClN2O2
Molecular Weight: 249

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases, acids.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175135-80-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(4-Chlorophenoxy)nicotinamide - 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
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# 175135-80-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175135-80-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175135-80-5 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：

  2-(4-氯苯氧基)烟酰胺 在 potassium tert-butylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-(4-chlorophenyl)-2-hydroxynicotinamide
  参考文献：
  名称：

  基于可调节微笑重排的 N-芳基-烟酰胺和二芳基胺的一锅法合成

  摘要：

  一锅 Smiles 重排已被开发为一种有用的协议，用于直接合成不同的 N-芳基-烟酰胺。该方法还提供了基于酰胺基团的不同取代对二芳基胺的化学选择性途径。转化的潜在应用以市售琥珀酸脱氢酶抑制剂啶酰菌胺的合成为例。

  DOI：

  10.1002/ejoc.201500222
• 作为产物：
  描述：

  2-氯烟酰胺 、 对氯苯酚 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 以10%的产率得到N-(4-chlorophenyl)-2-hydroxynicotinamide
  参考文献：
  名称：

  基于可调节微笑重排的 N-芳基-烟酰胺和二芳基胺的一锅法合成

  摘要：

  一锅 Smiles 重排已被开发为一种有用的协议，用于直接合成不同的 N-芳基-烟酰胺。该方法还提供了基于酰胺基团的不同取代对二芳基胺的化学选择性途径。转化的潜在应用以市售琥珀酸脱氢酶抑制剂啶酰菌胺的合成为例。

  DOI：

  10.1002/ejoc.201500222

文献信息

• One-Pot Synthesis of<i>N</i>-Aryl-Nicotinamides and Diarylamines Based on a Tunable Smiles Rearrangement
  作者：Shihui Liu、Shaofan Zhu、Ying Wu、Jiayu Gao、Pengfei Qian、Yanwei Hu、Linsen Shi、Shaohua Chen、Shilei Zhang、Yinan Zhang

  DOI：10.1002/ejoc.201500222

  日期：2015.5

  A one-pot Smiles rearrangement has been developed as a useful protocol for the straightforward synthesis of diverse N-aryl-nicotinamides. This method also provides chemoselective access toward diarylamines based on the different substitutions of the amide group. The potential application of the transformation is exemplified by the synthesis of an on-market succinate dehydrogenase inhibitor, boscalid

  一锅 Smiles 重排已被开发为一种有用的协议，用于直接合成不同的 N-芳基-烟酰胺。该方法还提供了基于酰胺基团的不同取代对二芳基胺的化学选择性途径。转化的潜在应用以市售琥珀酸脱氢酶抑制剂啶酰菌胺的合成为例。