2-[4-(4-硝基苯基)-1,3-噻唑-2-基]乙腈 | 69625-13-4

• 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: 2-[4-(4-硝基苯基)-1,3-噻唑-2-基]乙腈
• 英文名称: [4-(4-nitro-phenyl)-thiazol-2-yl]acetonitrile
• 英文别名: 2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]acetonitrile
• CAS: 69625-13-4
• 化学式: C₁₁H₇N₃O₂S
• mdl: MFCD00724226
• 分子量: 245.261
• InChiKey: URTLLRGORUKPOJ-UHFFFAOYSA-N

物化性质

• 熔点：
  147-148°C
• 沸点：
  457.3±30.0 °C(Predicted)
• 密度：
  1.397±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 3439
• 海关编码：
  2934100090
• 安全说明：
  S36/37

SDS

Name:	2-[4-(4-Nitrophenyl)-1 3-thiazol-2-yl]acetonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	69625-13-4

Section 1 - Chemical Product MSDS Name:2-[4-(4-Nitrophenyl)-1 3-thiazol-2-yl]acetonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
69625-13-4	2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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. 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.
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# 69625-13-4: 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: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 147 - 148 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: C11H7N3O2S
Molecular Weight: 245

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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:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 69625-13-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]acetonitrile - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 69625-13-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 69625-13-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 69625-13-4 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-(4-硝基苯基)-1,3-噻唑-2-基]乙腈 在 碘 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以93 %的产率得到(Z)-2,3-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enedinitrile
  参考文献：
  名称：

  (噻唑-2-基)乙腈与分子碘的氧化二聚：2,3-双(4-芳基-1,3-噻唑-2-基)丁-2-烯腈的合成和结构

  摘要：

   抽象的 2-(4-芳基噻唑-2-基)乙腈在 DMF 中的碘化反应会形成先前未描述的 2,3-双(4-芳基-1,3-噻唑-2-基)丁-2-烯二甲腈。 E-和Z-异构体的混合物。后者由氰硫基乙酰胺、α-溴酮和碘在DMF中反应制备。通过单晶X射线衍射分析证明了关键化合物的结构。

  DOI：

  10.1134/s1070363224070065
• 作为产物：
  描述：

  2-溴-4'-硝基苯乙酮 、 2-氰基硫代乙酰胺 在 三乙胺 作用下， 以 甲醇 为溶剂， 以79 %的产率得到2-[4-(4-硝基苯基)-1,3-噻唑-2-基]乙腈
  参考文献：
  名称：

  (噻唑-2-基)乙腈与分子碘的氧化二聚：2,3-双(4-芳基-1,3-噻唑-2-基)丁-2-烯腈的合成和结构

  摘要：

   抽象的 2-(4-芳基噻唑-2-基)乙腈在 DMF 中的碘化反应会形成先前未描述的 2,3-双(4-芳基-1,3-噻唑-2-基)丁-2-烯二甲腈。 E-和Z-异构体的混合物。后者由氰硫基乙酰胺、α-溴酮和碘在DMF中反应制备。通过单晶X射线衍射分析证明了关键化合物的结构。

  DOI：

  10.1134/s1070363224070065

文献信息

• Simple stepwise route to 1-substituted 2-amino-3-ethoxycarbonylindolizines
  作者：Gennadiy E. Khoroshilov、Natalia M. Tverdokhleb、Vladimir S. Brovarets、Eugene V. Babaev

  DOI：10.1016/j.tet.2013.02.049

  日期：2013.5

  2-Chloro-N-ethoxycarbonylmethylpyridinium bromide reacts with substituted acetonitriles in two steps; the initially formed pyridine anhydro baseses undergo further ring closure to 2-amino-3-ethoxycarbonylindolizines.

  2-氯-N-乙氧基羰基甲基吡啶鎓溴化物与取代的乙腈分两步反应；最初形成的吡啶脱水碱基进一步与2-氨基-3-乙氧基羰基吲哚并嗪闭环。
• [EN] DERIVATIVES OF CHROMEN-2-ONE AS INHIBITORS OF VEGF PRODUCTION IN MAMMALIAN CELLS<br/>[FR] DERIVES DE CHROMEN-2-ONE UTILISES COMME INHIBITEURS DE LA PRODUCTION DES VEGF DANS LES CELLULES MAMMALIENNES
  申请人：NOVUSPHARMA SPA

  公开号：WO2003105842A1

  公开（公告）日：2003-12-24

  The compounds of formula (I) wherein A and R1-R5 are as defined in the description, are inhibitors of Vascular Endothelial Growth Factor and are useful as angiogenesis inhibitors and antiproliferative agents.

  式（I）中A和R1-R5如描述中定义的化合物，是血管内皮生长因子的抑制剂，可用作抑制血管生成和抗增殖剂。
• Derivatives of chromen-2-one as inhibitors of vegf production in mammalian cells
  申请人：Menta Ernesto

  公开号：US20060122387A1

  公开（公告）日：2006-06-08

  The compounds of formula (I) wherein A and R1-R5 are as defined in the description, are inhibitors of Vascular Endothelial Growth Factor and are useful as angiogenesis inhibitors and antiproliferative agents.

  式(I)中的化合物，其中A和R1-R5如描述中所定义，是血管内皮生长因子的抑制剂，可用作抗血管生成剂和抗增殖剂。
• Riyadh, Sayed M.; Fuchigami, Toshio, Heterocycles, 2003, vol. 60, # 1, p. 15 - 22
  作者：Riyadh, Sayed M.、Fuchigami, Toshio

  DOI：——

  日期：——