4-庚氧基苯甲酰氯 | 40782-54-5

• 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: 4-庚氧基苯甲酰氯
• 中文别名: 4-正庚氧基苯甲酰氯；对庚氧基苯甲酰氯
• 英文名称: 4-heptyloxybenzoyl chloride
• 英文别名: 4-n-heptyloxybenzoyl chloride；4-heptoxybenzoyl chloride
• CAS: 40782-54-5
• 化学式: C₁₄H₁₉ClO₂
• mdl: MFCD00000691
• 分子量: 254.757
• InChiKey: OTHIDQZVUQAMEW-UHFFFAOYSA-N

物化性质

• 沸点：
  226-227 °C30 mm Hg(lit.)
• 密度：
  1.061 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  17
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S27,S28,S36/37/39,S45
• 危险类别码：
  R34,R36/37
• WGK Germany：
  3
• 海关编码：
  2918990090
• 包装等级：
  III
• 危险品运输编号：
  UN 3265 8/PG 2

SDS

Name:	4-Heptyloxybenzoyl chloride 99% Material Safety Data Sheet
Synonym:	None
CAS:	40782-54-5

Section 1 - Chemical Product MSDS Name:4-Heptyloxybenzoyl chloride 99% Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
40782-54-5	4-heptyloxybenzoyl chloride	99	255-077-5

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.Corrosive.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. May cause systemic effects.
Inhalation:
May cause severe irritation of the respiratory tract with sore throat, coughing, shortness of breath and delayed lung edema. Causes chemical burns to the respiratory tract. Aspiration may lead to pulmonary edema. May cause systemic effects.
Chronic:
Effects may be delayed.

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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 immediately. Do NOT allow victim to rub eyes or keep eyes closed.
Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Destroy contaminated shoes.
Ingestion:
Never give anything by mouth to an unconscious person. 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 breathing is difficult, give oxygen. Do not use mouth-to-mouth resuscitation if victim ingested or inhaled the substance; induce artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device.
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:
Do NOT get water inside containers. In case of fire, use carbon dioxide, dry chemical powder 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:
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. 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 only in a well-ventilated area. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Do not ingest or inhale. Do not allow contact with water.
Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Corrosives area. Keep containers tightly closed. Store protected from moisture. Store in a cool, dry 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.
Exposure Limits CAS# 40782-54-5: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear light yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 226.0 - 227.0 deg C @ 30.00mm
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: May decompose.
Specific Gravity/Density: 1.0610g/cm3
Molecular Formula: C14H19ClO2
Molecular Weight: 254.76

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures. Moisture sensitive.
Conditions to Avoid:
Incompatible materials, moisture, strong oxidants.
Incompatibilities with Other Materials:
Moisture, water, alcohols, oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, phosgene gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 40782-54-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-heptyloxybenzoyl chloride - 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: CORROSIVE LIQUID, N.O.S.*
Hazard Class: 8
UN Number: 1760
Packing Group: II
IMO
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
WGK (Water Danger/Protection)
CAS# 40782-54-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 40782-54-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 40782-54-5 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：

  4-庚氧基苯甲酰氯 在 吡啶 、 N-甲基吡咯烷酮 、 盐酸 、 三氯化铁 作用下， 反应 26.5h， 生成 4-Heptoxy-benzoyloxy-4'-cyanotolan
  参考文献：
  名称：

  Synthesis and Mesomorphic Properties of the Homologous Series of 4-Alkyl or Alkoxy-4′-Bromo or Cyanotolanes

  摘要：

  DOI：

  10.1080/15421408008084015
• 作为产物：
  描述：

  4-正庚氧基苯甲酸 在 氯化亚砜 作用下， 以 苯 为溶剂， 生成 4-庚氧基苯甲酰氯
  参考文献：
  名称：

  带有末端金属的卡拉米奇有机金属液晶。β-二酮二羰基铑（I）配合物的合成及液晶性质

  摘要：

  通过配体与[Rh（CO）2（μ- Cl）] 2的反应，制备了一系列新型的基于γ-取代的β-二酮配体与末端金属Rh（I）的有机金属配合物。配体和配合物的同构已使用DSC和偏光显微镜进行了研究。发现n＝7、8、9、10、11的非介晶配体可以通过与金属直接配位而形成液晶相。还讨论了末端碳原子数对同晶型的影响。

  DOI：

  10.1016/s0022-328x(97)00653-0

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。
• 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。
• Synthesis and characterization of long-chain ω-functionalized alkyl cobaloxime complexes
  作者：Earl J Starr、Morgan Naidoo、Alan T Hutton、John R Moss

  DOI：10.1016/s0022-328x(96)06576-x

  日期：1996.12

  Two new series of cobaloxime complexes of formulae [Co(Hdmg)2(CH2)nI}(py)] (Hdmg = the monoanion of dimethylglyoxime, py = pyridine and n = 5, 6, 8, 9 or 10) and [Co(Hdmg)2(CH2)3OC(O)C6H4R}(py)] (R = H, o-, m- or o-OCH3, p-OC7H15 or p-OC9H19) have been synthesized and fully characterized. The former series provides versatile precursor species for a wide range of polymethylene homo- and heteronuclear

  两个新的式为[Co（Hdmg）2 （CH 2）n I}（py）]的钴氧肟配合物系列（Hdmg =二甲基乙二肟的单阴离子，py =吡啶，n = 5、6、8、9或10）和[Co（Hdmg）2 （CH 2）3 OC（O）C 6 H 4 R}（py）]（R = H，o-，m-或o -OCH 3，p -OC 7 H 15或对-OC 9 H 19）已被合成并具有充分的特征。前一个系列为广泛的多亚甲基同核和异核配合物提供了通用的前体物质，而后一个系列证实了在温和的条件下，可以实现ω-羟基的精制，从而生成稳定的金属配合物。
• PHENYLPROPIONIC ACID DERIVATIVE AND USE THEREOF
  申请人：MORITA Kohei

  公开号：US20100093819A1

  公开（公告）日：2010-04-15

  A compound represented by the following general formula (1) or a salt thereof, which has superior inhibitory activity against type 4 PLA 2 , and thus has prostaglandin and/or leucotriene production suppressing action [X represents a halogen atom, an alkyl group which may be substituted, or the like, Y represents hydrogen atom or an alkyl group which may be substituted, and Z represents hydrogen atom or an alkyl group which may be substituted].

  由以下一般式（1）表示的化合物或其盐，具有优越的抑制对4型PLA2的活性，因此具有前列腺素和/或白三烯产生抑制作用【X代表卤素原子、可能被取代的烷基或类似物，Y代表氢原子或可能被取代的烷基，Z代表氢原子或可能被取代的烷基】。
• Liquid crystal compounds and intermediates thereof
  申请人：Wako Pure Chemical Industries, Ltd.

  公开号：US05114615A1

  公开（公告）日：1992-05-19

  A liquid crystal compound of the formula: ##STR1## wherein m and n are independently integers of 1 to 22; k and l are independently integers of 1 to 2; and C* is an asymmetric carbon atom, is chemically stable and can be applied to liquid crystal display devices operable at room temperature.

  该公式的液晶化合物为：##STR1## 其中m和n分别是1到22的整数；k和l分别是1到2的整数；C*是一个不对称碳原子，具有化学稳定性，可应用于在室温下可操作的液晶显示器设备。