1-乙炔基-2-硝基苯 | 16433-96-8

• 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-乙炔基-2-硝基苯
• 中文别名: 1-乙炔-2-硝基苯；2-硝基苯乙炔
• 英文名称: 2-ethynyl-1-nitrobenzene
• 英文别名: 1-ethynyl-2-nitrobenzene；2-nitrophenylacetylene
• CAS: 16433-96-8
• 化学式: C₈H₅NO₂
• 分子量: 147.133
• InChiKey: FWAGYANFBMIHFQ-UHFFFAOYSA-N

物化性质

• 熔点：
  82-85 °C(lit.)
• 沸点：
  350.79°C (rough estimate)
• 密度：
  1.6342 (rough estimate)
• 稳定性/保质期：
  按规定使用不会分解，避免氧化剂。

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• WGK Germany：
  3
• 海关编码：
  2904209090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存放于密闭、阴凉、干燥处

SDS

Name:	2-Nitrophenylacetylene 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	16433-96-8

Section 1 - Chemical Product MSDS Name:2-Nitrophenylacetylene 97% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16433-96-8	2-Nitrophenylacetylene	97%	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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish 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. Use with adequate ventilation. 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. Keep refrigerated. (Store below 4C/39F.)

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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 adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 16433-96-8: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 81-82 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: C8H5NO2
Molecular Weight: 147.0405

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at normal temperatures in tightly closed containers under an inert atmosphere.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 16433-96-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Nitrophenylacetylene - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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# 16433-96-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16433-96-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16433-96-8 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-乙炔基-2-硝基苯 在 potassium tetrachloroaurate(III) 、 (S)-2-(2-(1H-benzo[d][1,2,3]triazol-1-yl)acetamido)propanoic acid 、 水 、 silver trifluoromethanesulfonate 、 溶剂黄146 作用下， 以88%的产率得到邻硝基苯乙酮
  参考文献：
  名称：

  丙氨酸三唑配体的设计合成及其在促进水合，丙二烯合成和借氢反应中的应用

  摘要：

  发现一种新型丙氨酸三唑（ATA）配体是稳定金（III）的有效伙伴，因此通过炔丙基的3,3'-排列提高了丙二烯合成和水合反应的稳定性和高催化活性。酯和炔丙醇。除Au（I）外，ATA-金（III）还被证明是一种有效的催化剂，可高产率地促进丙二烯的形成。此外，丙氨酸三唑钌作为催化醇和胺，酮和醇的氢借出的手段显示出极好的潜力。

  DOI：

  10.1002/adsc.201600141
• 作为产物：
  描述：

  2-硝基苯基丙炔酸 在 水 作用下， 生成 1-乙炔基-2-硝基苯
  参考文献：
  名称：

  Baeyer, Chemische Berichte, 1880, vol. 13, p. 2258

  摘要：

  DOI：

文献信息

• Prototypes for the Polaronic Ferromagnet. Synthesis and Characterization of High-Spin Organic Polymers
  作者：Michael M. Murray、Piotr Kaszynski、David A. Kaisaki、Wonghil Chang、Dennis A. Dougherty

  DOI：10.1021/ja00097a024

  日期：1994.9

  characterization of several new polymers that are considered one-dimensional prototypes for the polaronic ferromagnetic are reported. Synthesis involved either Wittig or Suzuki coupling to produce polymers with extended pi} systems. Oxidative doping (Isub 2} or AsFsub 5}) produces radical cations (polarons) that are stable at room temperature. Magnetic characterization of the doped polymers, using SQUID-based

  报道了几种新聚合物的制备和表征，这些聚合物被认为是极化铁磁的一维原型。合成涉及 Wittig 或 Suzuki 偶联以生产具有扩展 pi} 系统的聚合物。氧化掺杂（Isub 2} 或 AsFsub 5}）产生在室温下稳定的自由基阳离子（极化子）。使用基于 SQUID 的磁力测定法对掺杂聚合物的磁性表征表明，在一些情况下，极化子的铁磁耦合沿聚合物链发生。各种聚合物的比较揭示了有用的设计原理，并为磁性有机材料的开发提出了新的方向。39 个参考文献，9 个无花果，1 个标签。
• [EN] EXPANDED THERAPEUTIC POTENTIAL IN NITROHETEROARYL ANTIMICROBIALS<br/>[FR] POTENTIEL THÉRAPEUTIQUE ÉTENDU DANS DES ANTIMICROBIENS À NITROHÉTÉROARYLE
  申请人：UNIV CALIFORNIA

  公开号：WO2014205414A1

  公开（公告）日：2014-12-24

  Disclosed herein are antimicrobial compounds compositions, pharmaceutical compositions, the use and preparation thereof. Some embodiments relate to imidazole, thiazole, and furan derivatives and their use as therapeutic agents.

  本文披露了抗微生物化合物组合物、药物组合物及其使用和制备。一些实施例涉及咪唑、噻唑和呋喃衍生物及其作为治疗剂的用途。
• Highly selective reduction of nitroarenes by iron(0) nanoparticles in water
  作者：Raju Dey、Nirmalya Mukherjee、Sabir Ahammed、Brindaban C. Ranu

  DOI：10.1039/c2cc30999h

  日期：——

  Highly selective reduction of nitroarenes has been achieved using iron metal nanoparticles in water at room temperature. A wide spectrum of reducible functionalities remained inert under the reaction conditions. During the reaction a change in shape of Fe nanoparticles was observed.

  在室温下的水相环境中，利用铁金属纳米颗粒实现了硝基芳烃的高度选择性还原。在反应条件下，广泛的还原性官能团保持惰性。反应过程中观察到了铁纳米颗粒形状的变化。
• [EN] NOVEL BETA 3 ADRENERGIC RECEPTOR AGONISTS<br/>[FR] NOUVEAUX AGONISTES DU RÉCEPTEUR BÊTA 3 ADRÉNERGIQUE
  申请人：MERCK SHARP & DOHME

  公开号：WO2011137054A1

  公开（公告）日：2011-11-03

  The present invention provides compounds of Formula (I), pharmaceutical compositions thereof, and methods of using the same in the treatment or prevention of diseases mediated by the activation of b3-adrenoceptor.

  本发明提供了式(I)的化合物，其药物组成物以及在治疗或预防由b3-肾上腺素受体激活介导的疾病中使用这些化合物的方法。
• [EN] COMBINATION THERAPY USING A BETA 3 ADRENERGIC RECEPTOR AGONIST AND AN ANTIMUSCARINIC AGENT<br/>[FR] POLYTHÉRAPIE UTILISANT UN AGONISTE DES RÉCEPTEURS ADRÉNERGIQUES BÊTA-3 ET UN AGENT ANTIMUSCARINIQUE
  申请人：MERCK SHARP & DOHME

  公开号：WO2011043942A1

  公开（公告）日：2011-04-14

  Described herein is an improved method of treating overactive bladder, wherein the method comprises administering to a patient in need thereof a beta 3 adrenergic receptor agonist, an antimuscarinic agent, and an optional selective M2 antagonist. Such combination therapy provides improved efficacy and/or reduced side effects.

  本文描述了一种改进的治疗过度活跃膀胱的方法，其中该方法包括向需要的患者施用β3肾上腺能受体激动剂、抗胆碱药物和可选的选择性M2拮抗剂。这种联合疗法提供了改善的疗效和/或减少的副作用。