对乙炔基己氧基苯 | 79887-17-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 对乙炔基己氧基苯
• 中文别名: 1-乙炔-4-(己氧基)苯
• 英文名称: p-n-hexyloxyphenylacetylene
• 英文别名: 1-ethynyl-4-(hexyloxy)benzene；4-(hexyloxy)phenylacetylene；(4-n-hexyloxyphenyl)acetylene；1-ethynyl-4-hexoxybenzene
• CAS: 79887-17-5
• 化学式: C₁₄H₁₈O
• mdl: MFCD00173876
• 分子量: 202.296
• InChiKey: KBIJVGKRGIADQH-UHFFFAOYSA-N

物化性质

• 稳定性/保质期：
  远离氧化剂、光照、热源、明火、高温、火花和静电电荷及其他点火源。

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  15
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 储存条件：
  存放在密封容器中，并放置在阴凉、干燥处。请确保存储位置远离氧化剂，并避免光照。

SDS

Name:	1-Eth-1-ynyl-4-(hexyloxy)benzene 97% Material Safety Data Sheet
Synonym:	4-n-Hexyloxyphenylacetylen
CAS:	79887-17-5

Section 1 - Chemical Product MSDS Name:1-Eth-1-ynyl-4-(hexyloxy)benzene 97% Material Safety Data Sheet
Synonym:4-n-Hexyloxyphenylacetylen

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
79887-17-5	1-Eth-1-ynyl-4-(hexyloxy)benzene	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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 79887-17-5: 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: Liquid
Color: colorless to yellow
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: C14H18O
Molecular Weight: 202

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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:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 79887-17-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Eth-1-ynyl-4-(hexyloxy)benzene - 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# 79887-17-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 79887-17-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79887-17-5 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：

  对乙炔基己氧基苯 在 四甲基乙二胺 、 氧气 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 copper(l) chloride 作用下， 以 乙腈 为溶剂， 反应 3.0h， 以93%的产率得到1,4-bis(4-(hexyloxy)phenyl)buta-1,3-diyne
  参考文献：
  名称：

  Synthesis of diphenyl-diacetylene-based nematic liquid crystals and their high birefringence properties

  摘要：

  我们合成了两系列基于二苯二炔（DPDA）的材料，分别为具有不同长度的烷氧基和烷基尾（DPDA–OCm和DPDA–Cm），并测量它们在不同波长和温度下的向列相双折射率（Δn）。我们发现，随着m的增加，Δn呈下降趋势，这可能是由于低Δn烷基尾的稀释效应。此外，在两组材料中，DPDA–OCm材料的Δn相对较高，在接近各向同性到向列相转变温度的10°C时，DPDA–OC1在550 nm处的Δn达到了最高值0.4。此外，我们观察到了Δn的温度依赖性，它与有序参数（s）成正比。从对s = 1（完美取向状态）的外推来看，可以推测DPDA–O基团具有提供非常大的Δn（0.9）的潜力。

  DOI：

  10.1039/c2jm16002a
• 作为产物：
  描述：

  1-己氧基-4-碘苯 在 copper(l) iodide 、 四(三苯基膦)钯 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 21.5h， 生成 对乙炔基己氧基苯
  参考文献：
  名称：

  Synthesis of diphenyl-diacetylene-based nematic liquid crystals and their high birefringence properties

  摘要：

  我们合成了两系列基于二苯二炔（DPDA）的材料，分别为具有不同长度的烷氧基和烷基尾（DPDA–OCm和DPDA–Cm），并测量它们在不同波长和温度下的向列相双折射率（Δn）。我们发现，随着m的增加，Δn呈下降趋势，这可能是由于低Δn烷基尾的稀释效应。此外，在两组材料中，DPDA–OCm材料的Δn相对较高，在接近各向同性到向列相转变温度的10°C时，DPDA–OC1在550 nm处的Δn达到了最高值0.4。此外，我们观察到了Δn的温度依赖性，它与有序参数（s）成正比。从对s = 1（完美取向状态）的外推来看，可以推测DPDA–O基团具有提供非常大的Δn（0.9）的潜力。

  DOI：

  10.1039/c2jm16002a

文献信息

• [EN] MACROCYCLIC BROAD SPECTRUM ANTIBIOTICS<br/>[FR] ANTIBIOTIQUES MACROCYCLIQUES À LARGE SPECTRE
  申请人：RQX PHARMACEUTICALS INC

  公开号：WO2018149419A1

  公开（公告）日：2018-08-23

  Provided herein are antibacterial compounds, wherein the compounds in some embodiments have broad spectrum bioactivity. In various embodiments, the compounds act by inhibition of bacterial type 1 signal peptidase (SpsB), an essential protein in bacteria. Pharmaceutical compositions and methods for treatment using the compounds described herein are also provided.

  本文提供了抗菌化合物，其中在某些实施例中，这些化合物具有广谱生物活性。在各种实施例中，这些化合物通过抑制细菌类型1信号肽酶（SpsB）发挥作用，这是细菌中的一种必需蛋白质。还提供了使用所述化合物的药物组合物和治疗方法。
• Double Elimination Protocol for Convenient Synthesis of Dihalodiphenylacetylenes: Versatile Building Blocks for Tailor-Made Phenylene-Ethynylenes
  作者：Akihiro Orita、Kazuhiko Miyamoto、Mikio Nakashima、Fangguo Ye、Junzo Otera

  DOI：10.1002/adsc.200404014

  日期：2004.6

  Dihalodiphenylacetylenes are conveniently synthesized by a double elimination reaction of β-substituted sulfones which are readily obtained from halogen-substituted benzyl sulfone and benzaldehyde derivatives. Halogens can be incorporated at any desired positions in the diphenylacetylene skeleton simply by choosing the substitution position of the halogen on the aromatic rings of the starting compounds

  二卤代二苯基乙炔可通过β-取代的砜的双消除反应方便地合成，所述β-取代的砜容易从卤素取代的苄基砜和苯甲醛衍生物获得。仅通过选择起始化合物的芳环上卤素的取代位置，就可以在二苯乙炔骨架中的任何所需位置掺入卤素。由此获得的具有不同卤素取代基的二苯基乙炔由于卤素的不同反应性而经历了顺序的碳-碳键形成。因此，可以在任何位置的二苯基乙炔骨架上结合各种部分，从而可以设计各种具有调节的结构和组成的量身定制的亚苯基-亚乙炔基。
• Specific interactions in discotic liquid crystals
  作者：Paul H. J. Kouwer、Wolter F. Jager、Wim J. Mijs、Stephen J. Picken

  DOI：10.1039/b208923h

  日期：2003.2.20

  A series of novel mesogens have been prepared by a five-fold Sonogashira reaction of terminal acetylenes with a functionalized pentabromophenol derivative. The corresponding side-chain substituted polymers were prepared by an analogous polymer substitution reaction. The mesogens differ in the nature of the substituents, i.e. CH2, O, S, SO2 and CONH groups, linking five hexyl tails to the core. A wide range of mesophases and corresponding transition temperatures have been detected, varying from low melting nematic phases to highly stable columnar phases. The wide spread in phase behaviour is described in terms of specific intermolecular interactions. The addition of planar electron deficient molecules resulted in the formation of charge transfer complexes. The observed stabilisation or destabilisation of the mesophases is explained by considering the complexation strength of the complex as well as steric factors.

  一系列新型介晶通过末端乙炔与功能化五溴酚衍生物的五重Sonogashira反应制备。对应的侧链取代聚合物通过类似的聚合物取代反应制备。这些介晶在连接五个己基尾到核心的取代基性质上有所不同，即CH2、O、S、SO2和CONH基团。检测到了广泛范围的介相及其相应的转变温度，从低熔点的向列相到高度稳定的柱状相。相行为的广泛分布通过特定的分子间相互作用来描述。加入平面电子 deficient 分子导致电荷转移复合物的形成。观察到的介相的稳定或破坏通过考虑复合物的复合强度以及空间因素来解释。
• Substituent Effects in Discotic Liquid Crystals
  作者：Paul Kouwer、Wolter Jager、Wim Mijs、Stephen Picken

  DOI：10.1080/15421400490435305

  日期：2004.1

  A series of novel mesogens have been prepared by a five-fold Sonogashira reaction of terminal acetylenes with a functionalized pentabromophenol. The corresponding side chain polymers were prepared by a polymer analogous substitution reaction. The mesogens differ in the nature of the substituents, linking five hexyl tails to the aromatic core, i.e. CH2, O, S, SO2 and CONH groups. A wide range of mesophases

  通过末端乙炔与官能化五溴苯酚的五倍 Sonogashira 反应制备了一系列新型介晶。通过聚合物类似的取代反应制备相应的侧链聚合物。介晶的取代基性质不同，将五个己基尾部连接到芳香核，即 CH2、O、S、SO2 和 CONH 基团。已检测到范围广泛的中间相和相应的转变温度，从低熔点向列相到高度稳定的柱状相。广泛可变的相行为是根据特定的分子间相互作用来描述的。
• Synthesis, structures, optical properties, and TD-DFT studies of donor-π-conjugated dipicolinic acid/ester/amide ligands
  作者：Alexandre Picot、Christophe Feuvrie、Cyril Barsu、Floriane Malvolti、Boris Le Guennic、Hubert Le Bozec、Chantal Andraud、Loïc Toupet、Olivier Maury

  DOI：10.1016/j.tet.2007.10.064

  日期：2008.1

  4-functionalized dipicolinic acid, ester, or amide featuring π-conjugated substituents such as donor-(phenyl or fluorenyl)-acetylene groups have been synthesized. Four crystallographic structures are reported. The influence of the substituent position, the nature of the donor group, and the conjugated backbone as well as the role of the pyridinic side arms on the absorption and emission properties are studied and

  已经合成了一系列具有π-共轭取代基如供体-（苯基或芴基）-乙炔基的2，6-和4-官能化的二吡啶甲酸，酯或酰胺。报告了四个晶体学结构。在TD-DFT计算的基础上，研究和讨论了取代位置，给体基团的性质和共轭主链的性质以及吡啶酮侧臂对吸收和发射性质的影响。