对辛基苯甲酰氯 | 50606-97-8

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸酰卤化物
• 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: 对辛基苯甲酰氯
• 英文名称: p-n-octylbenzoyl chloride
• 英文别名: 4-octylbenzoyl chloride；p-n-Octylbenzoic acid chloride
• CAS: 50606-97-8
• 化学式: C₁₅H₂₁ClO
• 分子量: 252.784
• InChiKey: NEKGDYGTJYCIRI-UHFFFAOYSA-N

物化性质

• 沸点：
  193 °C (10 mmHg)
• 密度：
  1.0159 (rough estimate)
• 稳定性/保质期：
  如果按照规定使用和储存，则不会发生分解，目前没有已知的危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  17
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.533
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2916399090
• 储存条件：
  请将贮藏器密封保存在阴凉干燥处，并确保工作环境有良好的通风或排气设施。

SDS

Name:	4-Octylbenzoyl chloride 99% (titr.) Material Safety Data Sheet
Synonym:
CAS:	50606-97-8

Section 1 - Chemical Product MSDS Name:4-Octylbenzoyl chloride 99% (titr.) Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
50606-97-8	Benzoyl chloride, 4-octyl-		256-649-7

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.
Get medical aid immediately.
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. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. 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 agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 50606-97-8: Personal Protective Equipment Eyes: Wear chemical splash goggles. 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 minimize contact with skin. Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: clear light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 193 deg C @ 10.00mm Hg
Freezing/Melting Point: 0 deg C
Autoignition Temperature: Not available.
Flash Point: > 121 deg C (> 249.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C15H21ClO
Molecular Weight: 252.78

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 50606-97-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzoyl chloride, 4-octyl- - 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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 50606-97-8: No information available.
Canada
CAS# 50606-97-8 is listed on Canada's NDSL List.
CAS# 50606-97-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 50606-97-8 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  对辛基苯甲酰氯 在 三溴化硼 、 potassium carbonate 、 溶剂黄146 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 生成 3,5,7-Trihydroxy-2-(4-octyl-phenyl)-chromen-4-one
  参考文献：
  名称：

  B-ring substituted 5,7-dihydroxyflavonols with high-affinity binding to P-glycoprotein responsible for cell multidrug resistance

  摘要：

  Starting from the interaction of galangin (3,5,7-trihydroxyflavone) with a cytosolic nucleotide-binding domain of P-glycoprotein, a series of flavonol derivatives was synthesized and tested for their binding affinity towards the same target. The 5,7-dihydroxy-4'-iodoflavonol and 5,7-dihydroxy-4'-n-octylflavonol derivatives displayed much higher binding affinities, with respective increases of 6- and 93-fold as compared to galangin. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00595-3
• 作为产物：
  描述：

  4-正辛基苯甲酸 在 草酰氯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 对辛基苯甲酰氯
  参考文献：
  名称：

  简化的基于 Y6 的非富勒烯受体：深入研究分子结构-性质关系、分子动力学模拟和电荷动力学

  摘要：

  通过在末端 2-(3-oxo-2,3-dihydro-1H-) 上加入辛基和氟取代基，通过简化的合成程序制备对称 YBO-2O 和不对称 YBO-FO 非富勒烯受体 (NFA) 的两种新 Y6 衍生物inden-1-ylidene) 丙二腈 (INCN) 部分。通过将 Y6 核心上的烷基取代基移动到末端 INCN 部分，YBO NFA 的最低未占分子轨道增加而不降低溶解度，从而导致器件的高开路电压。分子动力学模拟表明，YBO-2O/-FO 优先形成核-核和末端-末端二聚体相互作用，证明它们比 Y6 更紧密的堆积结构和更高的电子迁移率，这与二维掠入射 X 射线散射和空间电荷限制一致电流测量。在混合电影中，通过瞬态吸收光谱详细研究了从 YBO-2O/-FO 到聚合物供体 PM6 的空穴转移 (HT)，证明了从 YBO-FO 到 PM6 的有效 HT 具有合适的能级排列。尽管合成简化，YBO-FO

  DOI：

  10.1002/smll.202206547

文献信息

• Scavenger assisted combinatorial process for preparing libraries of amides, carbamates and sulfonamides
  申请人：ELI LILLY AND COMPANY

  公开号：EP0825164A2

  公开（公告）日：1998-02-25

  This invention relates to a novel solution phase process for the preparation of amide, carbamate, and sulfonamide combinatorial libraries. These libraries have utility for drug discovery and are used to form wellplate components of novel assay kits.

  这项发明涉及一种用于制备酰胺、碳酸酯和磺酰胺组合库的新型溶液相过程。这些库在药物发现中具有实用价值，并用于形成新型检测套件的微孔板组件。
• Fluorine-containing phenyl benzoate compounds, and their production and
  申请人：Daikin Kogyo Co., Ltd.

  公开号：US04393231A1

  公开（公告）日：1983-07-12

  Fluorine-containing phenyl benzoate compounds which have the general formula: ##STR1## wherein R is a C.sub.1 -C.sub.12 perfluoroalkyl group, a C.sub.1 -C.sub.12 alkyl group, a C.sub.1 -C.sub.12 alkoxy group, a C.sub.2 -C.sub.13 alkanoyloxy group, a C.sub.2 -C.sub.13 alkoxycarbonyl group, a C.sub.2 -C.sub.13 alkoxycarbonyloxy group or a C.sub.2 -C.sub.13 alkyldioxycarbonyl group and X is a C.sub.1 -C.sub.12 alkyl group, a C.sub.1 -C.sub.12 alkoxy group, a cyano group, a trifluoromethyl group or a nitro group with the proviso that X is trifluoromethyl when R is other than perfluoroalkyl are useful as components of liquid crystals.

  含氟苯基苯甲酸酯化合物具有以下一般式：##STR1## 其中R为C.sub.1 -C.sub.12全氟烷基、C.sub.1 -C.sub.12烷基、C.sub.1 -C.sub.12烷氧基、C.sub.2 -C.sub.13烷酰氧基、C.sub.2 -C.sub.13烷氧羰基、C.sub.2 -C.sub.13烷氧羰氧基或C.sub.2 -C.sub.13烷二氧羰基，X为C.sub.1 -C.sub.12烷基、C.sub.1 -C.sub.12烷氧基、氰基、三氟甲基或硝基，但R为全氟烷基以外时X为三氟甲基，可用作液晶的组分。
• Chemical Synthesis and Biological Screening of 2-Aminoimidazole-Based Bacterial and Fungal Antibiofilm Agents
  作者：Steven A. Rogers、Joseph D. Bero、Christian Melander

  DOI：10.1002/cbic.200900617

  日期：2010.2.15

  Film breaker: A collection of aminoimidazole/triazole amides has been synthesized and screened for antibiofilm activity. These small molecules were found to modulate the biofilm activity of fungi and bacteria, including some drug‐resistant strains. Moreover, lead compounds were found to not lyse red blood cells at active concentrations.

  破膜剂：合成了一组氨基咪唑/三唑酰胺，并针对其抗生物膜活性进行了筛选。发现这些小分子可调节真菌和细菌（包括某些耐药菌株）的生物膜活性。此外，发现铅化合物不能以有效浓度裂解红细胞。
• [EN] INHIBITORS OF DIACYLGLYCEROL ACYL TRANSFERASE<br/>[FR] INHIBITEUR DE DIACYLGLYCÉROL ACYLTRANSFÉRASE
  申请人：PIRAMAL LIFE SCIENCES LTD

  公开号：WO2011080718A1

  公开（公告）日：2011-07-07

  The present invention relates to heterocyclic compounds in all their stereoisomeric and tautomeric forms; and their pharmaceutically acceptable salts, pharmaceutically acceptable solvates and pharmaceutically acceptable polymorphs. The invention also relates to processes for the manufacture of the heterocyclic compounds and to pharmaceutical compositions containing them. The said compounds and their pharmaceutical compositions are useful in the prevention and treatment of diseases or disorders mediated by diacylglycerol acyltransferase (DGAT), particularly DGAT1. The present invention further provides a method of treatment of such diseases or disorders by administering a therapeutically effective amount of said compounds or their pharmaceutical compositions, to a mammal in need thereof.

  本发明涉及杂环化合物及其所有立体异构体和互变异构体形式；以及它们的药学上可接受的盐、药学上可接受的溶剂合物和药学上可接受的多晶形态。该发明还涉及制备这些杂环化合物的方法以及含有它们的药物组合物。所述化合物及其药物组合物在预防和治疗由二酰基甘油酰基转移酶（DGAT）介导的疾病或紊乱方面具有用途，特别是DGAT1。本发明进一步提供了一种治疗这些疾病或紊乱的方法，通过向有需要的哺乳动物施用所述化合物或其药物组合物的治疗有效量。
• Controlling the formation of heliconical smectic phases by molecular design of achiral bent-core molecules
  作者：Marco Poppe、Mohamed Alaasar、Anne Lehmann、Silvio Poppe、Maria-Gabriela Tamba、Marharyta Kurachkina、Alexey Eremin、Mamatha Nagaraj、Jagdish K. Vij、Xiaoqian Cai、Feng Liu、Carsten Tschierske

  DOI：10.1039/c9tc06456g

  日期：——

  Fluids with spontaneous helical structures formed by achiral low molecular mass molecules is a newly emerging field with great application potential. Here, we explore the chemical mechanisms of the helix formation by systematically modifying the structure of a bent 4-cyanoresorcinol unit functionalized with two different phenyl benzoate based aromatic rods and terminated with two alkyl chains of variable

  由非手性低分子量分子形成的具有自发螺旋结构的流体是一个新兴的领域，具有巨大的应用潜力。在这里，我们通过系统地修饰弯曲的4-氰基间苯二酚单元的结构，探索了螺旋形成的化学机理，该4-氰基间苯二酚单元被两个基于苯甲酸苯酯的不同芳族棒官能化并被两个可变长度的烷基链终止。这些非手性化合物中的大多数会自组装，从而在较宽的温度范围内形成短间距螺旋液晶相。在某些情况下，它在没有任何竞争性低温相的情况下发生。我们证明，如果近晶层中分子的倾斜角约为18–20°，并且该过渡与层间倾斜相关性的变化相一致，则镜像对称的破坏中间相会发生在顺电（反）铁电转变处。在这种转变的附近，产生了场感应的螺旋相以及具有极化随机结构的新螺旋相。这些研究为未来设计的非手性分子提供了一个蓝图，这些分子能够通过螺旋液晶相的形成而自发地镜像对称性破坏。