3-(4-氯-2-硝基苯氧基)噻吩-2-羧酸甲酯 | 91041-13-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-(4-氯-2-硝基苯氧基)噻吩-2-羧酸甲酯
• 英文名称: Methyl 3-(4-chloro-2-nitrophenoxy)thiophene-2-carboxylate
• CAS: 91041-13-3
• 化学式: C₁₂H₈ClNO₅S
• 分子量: 313.718
• InChiKey: WBCSEGRBUINVCI-UHFFFAOYSA-N

物化性质

• 熔点：
  123-125
• 沸点：
  407.3±45.0 °C(Predicted)
• 密度：
  1.485±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.083
• 拓扑面积：
  110
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25

SDS

Name:	Methyl 3-(4-chloro-2-nitrophenoxy)thiophene-2-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS:	91041-13-3

Section 1 - Chemical Product MSDS Name:Methyl 3-(4-chloro-2-nitrophenoxy)thiophene-2-carboxylate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
91041-13-3	Methyl 3-(4-chloro-2-nitrophenoxy)thio	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# 91041-13-3: 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: pale green
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 125 - 128 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: C12H8ClNO5S
Molecular Weight: 314

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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.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 91041-13-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3-(4-chloro-2-nitrophenoxy)thiophene-2-carboxylate - 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# 91041-13-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 91041-13-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 91041-13-3 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：

  3-(4-氯-2-硝基苯氧基)噻吩-2-羧酸甲酯 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 以94%的产率得到Methyl 3-(2-amino-4-chlorophenoxy)-2-thiophenecarboxylate
  参考文献：
  名称：

  10-（4-甲基-1-哌嗪基）噻吩并[3,2- b ] [1,5]苯并x氮平的合成

  摘要：

  从3-羟基噻吩-2-羧酸甲酯开始合成了一系列标题化合物。其与2，4-二硝基氯苯的缩合通过化合物4e提供了一种通过重氮盐反应引入7-取代基的方法。

  DOI：

  10.1002/jhet.5570220542
• 作为产物：
  描述：

  3-羟基-2-噻吩甲酸甲酯 、 2,5-二氯硝基苯 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 20.0h， 以59%的产率得到3-(4-氯-2-硝基苯氧基)噻吩-2-羧酸甲酯
  参考文献：
  名称：

  10-（4-甲基-1-哌嗪基）噻吩并[3,2- b ] [1,5]苯并x氮平的合成

  摘要：

  从3-羟基噻吩-2-羧酸甲酯开始合成了一系列标题化合物。其与2，4-二硝基氯苯的缩合通过化合物4e提供了一种通过重氮盐反应引入7-取代基的方法。

  DOI：

  10.1002/jhet.5570220542

文献信息

• CORRAL, C.;LISSAVETZKY, J.;VALDEOLMILLOS, A. M., J. HETEROCYCL. CHEM., 1985, 22, N 5, 1349-1352
  作者：CORRAL, C.、LISSAVETZKY, J.、VALDEOLMILLOS, A. M.

  DOI：——

  日期：——
• Synthesis of 10-(4-methyl-1-piperazinyl)thieno[3,2-<i>b</i>][1,5]benzoxazepines
  作者：Carlos Corral、Jaime Lissavetzky、Ana M. Valdeolmillos

  DOI：10.1002/jhet.5570220542

  日期：1985.9

  A series of the title compounds has been synthesized starting from methyl 3-hydroxythiophene-2-carboxylate. Its condensation with 2,4-dinitrochlorobenzene provides through compound 4e a way to introduce 7-substituents by means of diazonium salts reactions.

  从3-羟基噻吩-2-羧酸甲酯开始合成了一系列标题化合物。其与2，4-二硝基氯苯的缩合通过化合物4e提供了一种通过重氮盐反应引入7-取代基的方法。