4-丙基苯甲酰氯 | 52710-27-7

• 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-丙基苯甲酰氯
• 中文别名: 4-正丙基苯甲酰氯；对丙基苯甲酰氯
• 英文名称: 4-propylbenzoyl chloride
• 英文别名: 4-n-propylbenzoyl chloride；p-n-propylbenzoic acid chloride
• CAS: 52710-27-7
• 化学式: C₁₀H₁₁ClO
• mdl: MFCD00000698
• 分子量: 182.65
• InChiKey: NZYPCJXREKMMCJ-UHFFFAOYSA-N

物化性质

• 熔点：
  197-198 °C
• 沸点：
  135-136 °C20 mm Hg(lit.)
• 密度：
  1.097 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  如果按照规格使用和储存，则不会发生分解，且未有已知危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• TSCA：
  Yes
• 危险等级：
  8
• 危险品标志：
  Xi,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：
  2916399090
• 包装等级：
  II
• 危险类别：
  8
• 危险品运输编号：
  UN 3265 8/PG 2
• 储存条件：
  请将贮藏器密封保存在阴凉干燥处，并确保工作环境具有良好的通风或排气设施。

SDS

Name:	4-Propylbenzoyl Chloride 99+% (Titr.) Material Safety Data Sheet
Synonym:	None
CAS:	52710-27-7

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

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
52710-27-7	Benzoyl Chloride, 4-Propyl-	>99	unlisted

Hazard Symbols: C
Risk Phrases: 34

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Corrosive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
No information found.

---

Section 4 - FIRST AID MEASURES
Eyes: 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. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Get medical aid immediately.
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. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

---

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:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or alcohol-resistant foam.

---

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.

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Do not ingest or inhale. Use with adequate ventilation. Discard contaminated shoes.
Storage:
Store in a cool, dry place. Keep container closed when not in use.
Corrosives area.

---

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# 52710-27-7: 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 minimize contact with skin.
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: pale-yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 125 deg C @ 9.00mm Hg
Freezing/Melting Point: Not available.
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: 1.0970g/cm3
Molecular Formula: C10H11ClO
Molecular Weight: 182.65

---

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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 52710-27-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzoyl Chloride, 4-Propyl- - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3265
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group: III

---

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 25 Avoid contact with eyes.
S 28 After contact with skin, wash immediately
with...
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 52710-27-7: No information available.
Canada
CAS# 52710-27-7 is listed on Canada's NDSL List.
CAS# 52710-27-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 52710-27-7 is listed on the TSCA inventory.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-丙基苯甲酰氯 在 palladium on activated charcoal 三正丁胺 、 氢气 作用下， 以 苯 为溶剂， 反应 6.0h， 生成 4-丙基苯甲醛
  参考文献：
  名称：

  直链4-烷基苯甲醛的合成

  摘要：

  描述了通过不同方法制备不含位置和支链异构体的直链4-烷基苯甲醛的方法。报道了醛的一步制备，其涉及在Pd / C催化剂存在下将Friedel Craft's配合物直接氢化。

  DOI：

  10.1002/hlca.19820650810
• 作为产物：
  描述：

  正丙基苯 在 二硫化碳 、 三氯化铝 、 氯化亚砜 、 草酰氯 作用下， 生成 4-丙基苯甲酰氯
  参考文献：
  名称：

  Fahim, Journal of the Chemical Society, 1949, p. 520

  摘要：

  DOI：

文献信息

• Pyrrolobenzodiazepine pyridine carboxamides and derivatives as follicle-stimulating hormone receptor antagonists
  申请人：Failli A. Amedeo

  公开号：US20060287522A1

  公开（公告）日：2006-12-21

  This invention provides pyrrolobenzodiazepine pyridine carboxamides selected from those of Formula (1), which act as follicle stimulating hormone receptor antagonists. The invention also provides pharmaceutical compositions and methods of treatment utilizing the compounds of Formulae (1) and (2).

  这项发明提供了从式（1）中选择的吡咯苯并二氮杂吡咯烷吡啶羧酰胺，其作为卵泡刺激素受体拮抗剂。该发明还提供了利用式（1）和（2）化合物的药物组合物和治疗方法。
• [EN] GLYCOLATE OXIDASE INHIBITORS FOR THE TREATMENT OF DISEASE<br/>[FR] INHIBITEURS DE GLYCOLATE OXYDASE POUR LE TRAITEMENT D'UNE MALADIE
  申请人：BIOMARIN PHARM INC

  公开号：WO2020257487A1

  公开（公告）日：2020-12-24

  Described herein are compounds, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or disorders associated with a defect in glyoxylate metabolism, for example a disease or disorder associated with the enzyme glycolate oxidase (GO) or alterations in oxalate metabolism. Such diseases or disorders include, for example, disorders of glyoxylate metabolism, including primary hyperoxaluria, that are associated with production of excessive amounts of oxalate.

  本文描述了化合物、制备这种化合物的方法、含有这种化合物的药物组合物和药物，以及使用这种化合物治疗或预防与甘氧酸代谢缺陷相关的疾病或紊乱的方法，例如与甘氧酸氧化酶（GO）或草酸代谢变化相关的疾病或紊乱。这些疾病或紊乱包括与产生过多草酸相关的甘氧酸代谢紊乱，例如原发性高草酸尿症。
• N-Acylphenylalanines and related compounds. A new class of oral hypoglycemic agents
  作者：Hisashi Shinkai、Koji Toi、Izumi Kumashiro、Yoshiko Seto、Mariko Fukuma、Katsuaki Dan、Shigeshi Toyoshima

  DOI：10.1021/jm00119a007

  日期：1988.11

  N-Benzoyl-DL-phenylalanine (1) was found to possess hypoglycemic activity. A series of the analogues of compound 1 were prepared and evaluated for their blood glucose lowering activity. Both the steric effects of the phenylalanine moiety and the effects of variations in the acyl moiety were investigated. This study elucidated some of the structure-activity relationships and led to the development of

  N-苯甲酰基-DL-苯丙氨酸（1）被发现具有降血糖活性。制备了一系列化合物1的类似物，并评估了它们的降血糖活性。研究了苯丙氨酸部分的空间影响和酰基部分变化的影响。这项研究阐明了一些构效关系，并导致了N-（4-乙基苯甲酰基）-D-苯丙氨酸（34）的开发，其效力是初始化合物1的50倍。
• Synthesis and identification of a novel derivative of salidroside as a selective, competitive inhibitor of monoamine oxidase B with enhanced neuroprotective properties
  作者：Zelin Yang、Xin Huang、Wenfang Lai、Yuheng Tang、Junjie Liu、Yingzheng Wang、Kedan Chu、John Brown、Guizhu Hong

  DOI：10.1016/j.ejmech.2020.112935

  日期：2021.1

  would bind strongly with monoamine oxidase (MAO) B by occupying its entrance and substrate cavities, and by interacting with the inter-cavity gating residue Ile199 and Tyr435 of the substrate cavity. Enzymatic studies confirmed that pOBz competitively inhibited the activity of purified human MAO-B (Ki = 0.041 μM versus Ki = 0.92 μM for salidroside), and pOBz was highly selective for MAO-B over MAO-A.

  红景天苷[（2R，3S，4S，5R，6R）-2-（羟甲基）-6-（4-羟基苯乙氧基）四氢-dro-2H-吡喃-3,4,5-三醇]是抗氧化剂，抗炎药和神经保护剂，但其类药物性质尚未优化，其作用机理尚不确定。我们合成了二十六个新的红景天苷衍生物，并使用MTT法在CoCl 2处理的PC12细胞中对其进行了检查。通过将红景天苷的酚羟基与苯甲酰氯酯化而合成的pOBz是五种比红景天苷具有更强细胞保护作用的衍生物之一，其EC 500.038μM，而红景天苷为0.30μM。pOBz也更具亲脂性，log P为1.44，而红景天苷为-0.89。反向虚拟对接预测，pOBz通过占据其入口腔和底物腔，并与腔间门控残基Ile199和Tyr435相互作用，与单胺氧化酶（MAO）B牢固结合。酶的研究证实，pOBz竞争性抑制纯化的人MAO-B的活性（K我 = 0.041μM与ķ我 = 0.92μM为红景天）和pOBz是为M
• Synthesis and biological evaluation of 20-epi-amino-20-deoxysalinomycin derivatives
  作者：Yu Li、Qiuyan Shi、Jiajia Shao、Yaping Yuan、Zhigang Yang、Shizhen Chen、Xin Zhou、Shijun Wen、Zhong-Xing Jiang

  DOI：10.1016/j.ejmech.2018.02.004

  日期：2018.3

  To improve the druggability of salinomycin, a 20-epi-amino-20-deoxysalinomycin derivatives library was synthesized with high efficacy from which a few salinomycin derivatives with high potency and selectivity were identified through comprehensive cytotoxicity assay, including a fluorine-19 magnetic resonance sensitive tool molecule. Using a K-ras cellular model, salinomycin and its derivatives showed

  为了提高沙利霉素的可药性，合成了一个高效的20-表皮氨基20-脱氧沙利霉素衍生物库，通过全面的细胞毒性试验，包括对氟19磁共振敏感的方法，从中鉴定出了几种具有高效能和选择性的沙利霉素衍生物。工具分子。从文献报道来看，使用K-ras细胞模型，沙利霉素及其衍生物显示出不同的分子作用方式。这些结果对于开发基于盐霉素的癌症疗法将是有价值的。

表征谱图