4-正戊氧基苯甲酰氯 | 36823-84-4

• 物质功能分类: 化学试剂 - 有机试剂 - 酰卤
• 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: 4-正戊氧基苯甲酰氯
• 中文别名: 对戊氧基苯甲酰氯
• 英文名称: 4-pentyloxybenzoyl chloride
• 英文别名: 4-n-Pentyloxy-benzoylchlorid；4-pentoxybenzoyl chloride；p-pentyloxybenzoyl chloride；4-n-amyloxybenzoyl chloride；Benzoyl chloride, 4-(pentyloxy)-
• CAS: 36823-84-4
• 化学式: C₁₂H₁₅ClO₂
• mdl: MFCD00041723
• 分子量: 226.703
• InChiKey: IBQDPNHVFRFCFK-UHFFFAOYSA-N

物化性质

• 沸点：
  160 °C (6 mmHg)
• 密度：
  1,087 g/cm3
• 闪点：
  >110°C
• 稳定性/保质期：
  常规情况下不会分解，也没有危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• TSCA：
  Yes
• 危险等级：
  8
• 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：
  2918990090
• 包装等级：
  II
• 危险品运输编号：
  UN 3265
• 储存条件：
  密封、阴凉、干燥、通风保存

SDS

Name:	4-Pentyloxybenzoyl Chloride 99% (Titr.) Material Safety Data Sheet
Synonym:	None
CAS:	36823-84-4

Section 1 - Chemical Product MSDS Name:4-Pentyloxybenzoyl Chloride 99% (Titr.) Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
36823-84-4	Benzoyl Chloride, 4-(Pentyloxy)-	ca 100	253-230-0

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.Moisture sensitive.Lachrymator (substance which increases the flow of tears).
Potential Health Effects
Eye:
Lachrymator (substance which increases the flow of tears). Causes eye irritation and possible burns.
Skin:
Causes skin irritation and possible burns.
Ingestion:
May cause severe gastrointestinal tract irritation with nausea, vomiting and possible burns. The toxicological properties of this substance have not been fully investigated.
Inhalation:
The toxicological properties of this substance have not been fully investigated. Causes respiratory tract irritation with possible burns.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Do NOT allow victim to rub eyes or keep eyes closed.
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.
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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
If water is the only media available, use in flooding amounts. DO NOT USE WATER! Do NOT get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Use dry chemical, CO2 or dirt.

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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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation. Do not get water inside containers.

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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. Do not allow contact with water. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.

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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# 36823-84-4: 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:
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: Liquid
Color: colorless
Odor: chlorine-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 160 deg C @ 6.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 109 deg C (> 228.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: May decompose.
Specific Gravity/Density: 1.087
Molecular Formula: C12H15ClO2
Molecular Weight: 226.70

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, moisture, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Moisture, alcohols, strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, phosgene, 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# 36823-84-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzoyl Chloride, 4-(Pentyloxy)- - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
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# 36823-84-4: No information available.
Canada
CAS# 36823-84-4 is listed on Canada's NDSL List.
CAS# 36823-84-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36823-84-4 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：

  4-正戊氧基苯甲酰氯 在 palladium on activated charcoal 吡啶 、 氢气 作用下， 以 乙醇 、 甲苯 为溶剂， 生成 3,4-Bis-(4-pentyloxy-benzoyloxy)-benzoic acid
  参考文献：
  名称：

  Takenaka, S.; Masuda, Y.; Iwano, M., Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 168, p. 111 - 124

  摘要：

  DOI：
• 作为产物：
  描述：

  过氧化氢酶 在 氢氧化钾 、 乙醇 、 五氯化磷 、 sodium ethanolate 作用下， 生成 4-正戊氧基苯甲酰氯
  参考文献：
  名称：

  Local Anesthetics. I. β-Monoalkylaminoethyl Esters of Alkoxybenzoic Acids¹

  摘要：

  DOI：

  10.1021/ja01259a062
• 作为试剂：
  描述：

  4-正戊氧基苯甲酸 、 草酰氯 、 N-甲基-N-甲氧基胺盐酸盐 、 盐酸 、 4-正戊氧基苯甲酰氯 、 在 4-正戊氧基苯甲酰氯 、 乙酸乙酯 、 水 、 Brine 、 magnesium sulfate 作用下， 以 甲苯 、 四氢呋喃 、 吡啶 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 以to give N-(4-n-pentyloxybenzoyl)-N,O-dimethylhydroxylamine (4.63 g)的产率得到N-(4-n-pentyloxybenzoyl)-N,O-dimethylhydroxylamine
  参考文献：
  名称：

  Cyclohexapeptides having antimicrobial activity

  摘要：

  本发明涉及一种由一般式[I]表示的新型多肽化合物：其中R1和R2如说明书中定义的，并且其药物可接受的盐具有抗微生物活性（特别是抗真菌活性），对β-1,3-葡聚糖合成酶的抑制活性，其制备方法，包含其的制药组合物以及用于预防和/或治疗包括人类或动物的肺孢子菌感染（例如肺孢子菌肺炎）的传染病的方法。

  公开号：

  US06743776B2

文献信息

• Tricyclic benzazepine vasopressin antagonists
  申请人：American Cyanamid Company

  公开号：US05753648A1

  公开（公告）日：1998-05-19

  Tricyclic compound of the general Formula I: ##STR1## as defined herein which exhibit antagonist activity at V.sub.1 and/or V.sub.2 receptors and exhibit in vivo vasopressin antagonist activity, methods for using such compounds in treating diseases characterized by excess renal reabsorption of water, and process for preparing such compounds.

  三环化合物的一般公式I：##STR1##，如本文所述，具有V.sub.1和/或V.sub.2受体的拮抗剂活性，并在体内表现出抗利尿激素拮抗剂活性，使用这些化合物治疗以肾水过度重吸收为特征的疾病的方法，以及制备这些化合物的方法。
• [EN] BORON-CONTAINING SMALL MOLECULES AS ANTI-PROTOZOAL AGENT<br/>[FR] PETITES MOLÉCULES BORÉES EN TANT QU'AGENT ANTI-PROTOZOAIRE
  申请人：ANACOR PHARMACEUTICALS INC

  公开号：WO2011116348A1

  公开（公告）日：2011-09-22

  This invention provides, among other things, novel compounds useful for treating protozoal infections, pharmaceutical compositions containing such compounds, as well as combinations of these compounds with at least one additional therapeutically effective agent. The compounds are of the formula, wherein Y' is a halogen, Y is halosubstituted alkyl, or a salt thereof.

  这项发明提供了用于治疗原虫感染的新型化合物，含有这些化合物的药物组合物，以及这些化合物与至少一种额外治疗有效药剂的组合物。这些化合物的化学式为，其中Y'是卤素，Y是卤代烷基，或其盐。
• Identification of Anti‐Mycobacterial Biofilm Agents Based on the 2‐Aminoimidazole Scaffold
  作者：T. Vu Nguyen、Bradley M. Minrovic、Roberta J. Melander、Christian Melander

  DOI：10.1002/cmdc.201900033

  日期：2019.5.6

  and decrease treatment duration. Using Mycobacterium smegmatis as a surrogate organism, we report the identification of two new 2-aminoimidazole compounds that inhibit and disperse mycobacterial biofilms, work synergistically with isoniazid and rifampicin to eradicate preformed M. smegmatis biofilms in vitro, are nontoxic toward Galleria mellonella, and exhibit stability in mouse plasma.

  结核病（TB）仍然是全球性的重大健康问题，因此迫切需要新的治疗方法。病原体结核分枝杆菌驻留在宿主巨噬细胞内并形成生物膜样群落的能力有助于该疾病的持久性和药物耐受性。可以预防或逆转生物膜样表型的化合物有可能与结核病抗生素一起使用，以克服这种耐受性并缩短治疗时间。我们使用耻垢分枝杆菌作为替代生物，报告了两种抑制和分散分枝杆菌生物膜的新的2-氨基咪唑化合物的鉴定，它们与异烟肼和利福平协同作用，可在体外根除预先形成的耻垢分枝杆菌生物膜，对马勒菌无毒，并展示小鼠血浆中的稳定性。
• 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。
• A structure–property relationship study of bent-core mesogens with pyridine as the central unit
  作者：J. M. Marković、N. P. Trišović、T. Tóth-Katona、M. K. Milčić、A. D. Marinković、C. Zhang、A. J. Jákli、K. Fodor-Csorba

  DOI：10.1039/c3nj01430d

  日期：——

  Three series of bent-core mesogens having pyridine as the central unit have been synthesized and characterized. A series of 2,6-diaminopyridine derivatives capable of forming inter- and intramolecular hydrogen bonds exhibit very high melting points. A decrease in the polarity of the central part of the bent-core obtained by replacing the amide with ester linkages results in derivatives with lower melting

  已经合成并表征了具有吡啶作为中心单元的三个系列的弯曲核液晶元。能够形成分子间和分子内氢键的一系列2,6-二氨基吡啶衍生物表现出非常高的熔点。通过用酯键取代酰胺而获得的弯曲核的中心部分的极性降低，导致衍生物具有较低的熔点并形成B2-和B7-样中间相。连接吡啶环和内部芳环的烯基的引入有助于进一步降低五环系统中央部分的极性，并导致B1和B7相的形成。通过光学显微镜观察和差示扫描量热法（DSC）确定了相，并通过X射线研究对其进行了确认。

表征谱图