3-(4-乙氧基苯甲酰)丙烯酸 | 29582-31-8

• 物质功能分类: 香精与香料 - 合成香料 - 芳香肉桂酸、酯及衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-(4-乙氧基苯甲酰)丙烯酸
• 中文别名: 反-(4-乙氧基苯甲-3-丙烯酸；(4-乙氧基苯甲酰基)-3-丙烯酸
• 英文名称: 3-(p-Ethoxybenzoyl)acrylic acid
• 英文别名: 3-(4-Ethoxybenzoyl)acrylic acid；(E)-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid
• CAS: 29582-31-8
• 化学式: C₁₂H₁₂O₄
• 分子量: 220.225
• InChiKey: WKIKNOMECIZQHQ-BQYQJAHWSA-N

物化性质

• 熔点：
  140-144 °C
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn,Xi
• 安全说明：
  S26,S37,S39
• 危险类别码：
  R36/37/38
• 海关编码：
  2918990090
• 储存条件：
  存放于0至6°C的阴凉干燥处。

SDS

Name:	trans-(4-Ethoxybenzoyl)-3-acrylic acid 98% Material Safety Data Sheet
Synonym:
CAS:	29582-31-8

Section 1 - Chemical Product MSDS Name:trans-(4-Ethoxybenzoyl)-3-acrylic acid 98% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
29582-31-8	trans-(4-Ethoxybenzoyl)-3-acrylic acid	98%	unlisted

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.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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:
Vacuum or sweep up material and place into a suitable disposal 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:
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# 29582-31-8: 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: Crystalline powder
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 140 - 144 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C12H12O4
Molecular Weight: 220.22

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong 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# 29582-31-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
trans-(4-Ethoxybenzoyl)-3-acrylic acid - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 29582-31-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 29582-31-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 29582-31-8 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：

  3-(4-乙氧基苯甲酰)丙烯酸 在 一水合肼 、 三氯氧磷 作用下， 以 乙醇 、 苯 为溶剂， 反应 15.5h， 生成 3-Chloro-4,5-dihydro-6-(4-ethoxyphenyl)-4-(5-chloro-1,3-diphenyl-pyrazolin-4-yl)pyridazine
  参考文献：
  名称：

  Synthesis and biological activity of some new pyridazine derivatives

  摘要：

  Condensation of beta-aroyl-alpha-[1,3-diphenyl-5(4H)-oxo-pyrazol-4-yl] propionic acid with hydrazine hydrate affords 4,5-dihydro-3(2H)-pyridazinone (2). Reaction of 2 with POCl3 and P2S5 gives a dichloro derivative (7) and a dithione (4). The behavior of the dichloro and dithione derivatives toward various reagents was studied. The in vitro antibacterial screening reveals moderate activities against certain bacteria.

  DOI：

  10.1007/bf00824306
• 作为产物：
  描述：

  (Z)-3-(ethoxycarbonyl)propenoyl chloride 、 苯乙醚 在 三氯化铝 、 1,1,2,2-四氯乙烷 作用下， 生成 3-(4-乙氧基苯甲酰)丙烯酸
  参考文献：
  名称：

  Papa et al., Journal of the American Chemical Society, 1948, vol. 70, p. 3356,3357

  摘要：

  DOI：

文献信息

• Substituted 4-oxo-crotonic acid derivatives as a new class of protein kinase B (PknB) inhibitors: synthesis and SAR study
  作者：Changliang Xu、Xiaoguang Bai、Jian Xu、Jinfeng Ren、Yun Xing、Ziqiang Li、Juxian Wang、Jingjing Shi、Liyan Yu、Yucheng Wang

  DOI：10.1039/c6ra24953a

  日期：——

  Protein kinase B (PknB) is an essential serine/threonine protein kinase required for Mycobacterium tuberculosis (M. tb) cell division and cell-wall biosynthesis. A high throughput screen using PknB identified a (E)-4-oxo-crotonic acid inhibitor, named YH-8, which was used as a scaffold for SAR investigations. A significant improvement in enzyme affinity was achieved. The results indicated that the

  蛋白激酶B（PknB）是结核分枝杆菌（M. tb）细胞分裂和细胞壁生物合成所必需的丝氨酸/苏氨酸蛋白激酶。使用PknB进行的高通量筛选鉴定出一种名为YH-8的（E）-4-氧代巴豆酸抑制剂，该抑制剂被用作SAR研究的支架。实现了酶亲和力的显着改善。结果表明，α，β-不饱和酮骨架和“反式”构型对于对抗PknB的活性至关重要。而且具有芳基的化合物，特别是在苯环上具有吸电子取代基的化合物，其效能是YH-8的四倍。
• [EN] PARTICLES FOR ELECTROPHORETIC DISPLAYS<br/>[FR] PARTICULES POUR ÉCRANS D'AFFICHAGE ÉLECTROPHORÉTIQUES
  申请人：MERCK PATENT GMBH

  公开号：WO2012019704A1

  公开（公告）日：2012-02-16

  This invention relates to coloured polymer particles preferably with surface functionality for charge retention, a process for their preparation, the use of these particles for the preparation of an electrophoretic device, colour electrophoretic displays comprising such particle, and new polymerisable dyes.

  这项发明涉及彩色聚合物颗粒，最好具有表面功能以保持电荷，一种它们的制备方法，利用这些颗粒制备电泳装置，包括这种颗粒的彩色电泳显示器，以及新的可聚合染料。
• Colorant compounds
  申请人：Banning H. Jeffrey

  公开号：US20060020141A1

  公开（公告）日：2006-01-26

  Compounds of the formula wherein M is either (1) a metal ion having a positive charge of +y wherein y is an integer which is at least 2, said metal ion being capable of forming a compound with at least two chromogen moieties, or (2) a metal-containing moiety capable of forming a compound with at least two chromogen moieties, z is an integer representing the number of chromogen moieties associated with the metal and is at least 2, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , a, b, c, d, Y, and z are as defined herein, Q − is a COO − group or a SO 3 — group, A is an organic anion, and CA is either a hydrogen atom or a cation associated with all but one of the Q − groups.

  式中的化合物，其中M是一个带有正电荷+y的金属离子，其中y是至少为2的整数，该金属离子能够与至少两个色团基团形成化合物，或者M是一个含金属基团的基团，能够与至少两个色团基团形成化合物，z是表示与金属相关的色团基团数量的整数，至少为2，R1、R2、R3、R4、R5、R6、R7、a、b、c、d、Y和z的定义如上所述，Q-是一个COO-基团或SO3-基团，A是一个有机阴离子，CA是一个氢原子或与除一个Q-基团之外的所有Q-基团相关联的阳离子。
• Synthesis, study of the structure, and modification of the products of the reaction of 4-aryl-4-oxobut-2-enoic acids with thiourea
  作者：Nadezhda N. Kolos、Nikolai V. Nazarenko、Svetlana V. Shishkina、Andrey O. Doroshenko、Elena G. Shvets、Maksim A. Kolosov、Fedor G. Yaremenko

  DOI：10.1007/s10593-020-02798-y

  日期：2020.9

  A number of previously undescribed derivatives of 2-amino-5-(2-aryl-2-oxoethyl)thiazol-4(5H)-one containing electron-donating substituents in the aromatic ring were synthesized by the reaction of (E)-4-aryl-4-oxobut-2-enoic acids with thiourea. Reduction of the reaction products with NaBH4 yielded diastereomeric alcohols, whereas bromination in AcOH was accompanied by elimination of HBr and the formation

  通过（E）-的反应，合成了许多先前未描述的2-氨基-5-（2-芳基-2-氧代乙基）噻唑-4（5H）-在芳族环中含有给电子取代基的衍生物。4-芳基-4-氧代丁-2-烯酸与硫脲。用NaBH 4还原反应产物可生成非对映异构醇，而在AcOH中溴化则伴随着HBr的消除和（Z）-2-氨基-5-（2-芳基-2-氧代亚乙基）噻唑-4（5）的形成。H）-一个。
• Design, synthesis, and bioevaluation of a novel class of (E)-4-oxo-crotonamide derivatives as potent antituberculosis agents
  作者：Jinfeng Ren、Jian Xu、Guoning Zhang、Changliang Xu、LiLi Zhao、XueFu You、Yucheng Wang、Yu Lu、Liyan Yu、Juxian Wang

  DOI：10.1016/j.bmcl.2019.01.001

  日期：2019.2

  A series of novel (E)-4-oxo-2-crotonamide derivatives were designed and synthesized to find potent antituberculosis agents. All the target compounds were evaluated for their in vitro activity against Mycobacterium tuberculosis H37Rv(MTB). Results reveal that 4-phenyl moiety at part A and short methyl group at part C were found to be favorable. Most of the derivatives displayed promising activity against

  设计并合成了一系列新颖的（E）-4-氧代-2-巴豆酰胺衍生物，以寻找有效的抗结核药。评价所有目标化合物的抗结核分枝杆菌H37Rv（MTB）的体外活性。结果表明，发现A部分的4-苯基部分和C部分的短甲基是有利的。大多数衍生物显示出对MTB有希望的活性，MIC为0.125至4 µg / mL。尤其是，发现化合物IIIa16对MTB的MIC最佳活性为0.125μg/ mL，对耐药性临床MTB分离株的MIC最佳为0.05-0.48μg/ mL。