2-醛基苯甲酸甲酯 | 4122-56-9

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香醛(含缩醛,半缩醛)
• 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: 2-醛基苯甲酸甲酯
• 中文别名: 2-甲酰苯甲酸甲酯；2-甲酰基苯甲酸甲酯；3-氨-2,6-二氟苯甲酸甲酯；邻甲酰基苯甲酸甲酯
• 英文名称: methyl o-formylbenzoate
• 英文别名: methyl 2-formylbenzoate；2-formyl methyl benzoate
• CAS: 4122-56-9
• 化学式: C₉H₈O₃
• mdl: MFCD00204231
• 分子量: 164.161
• InChiKey: YRMODRRGEUGHTF-UHFFFAOYSA-N

物化性质

• 熔点：
  50 °C
• 沸点：
  88 °C
• 密度：
  1.181±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38
• 海关编码：
  2918300090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319,H335
• 储存条件：
  温度：2-8°C，保持惰性气体氛围。

SDS

Name:	Methyl 2-formylbenzoate 97% Material Safety Data Sheet
Synonym:
CAS:	4122-56-9

Section 1 - Chemical Product MSDS Name:Methyl 2-formylbenzoate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4122-56-9	Methyl 2-formylbenzoate	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Moisture sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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 foam, dry chemical, or carbon dioxide.

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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.
Store under nitrogen.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4122-56-9: 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: Solid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 78 - 80 deg C @0.01mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H8O3
Molecular Weight: 164

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Acids, bases, oxidizing agents, reducing agents, amines.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4122-56-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2-formylbenzoate - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 4122-56-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4122-56-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4122-56-9 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：

  2-醛基苯甲酸甲酯 生成 1,3-二苯基异苯并呋喃
  参考文献：
  名称：

  A One-pot Preparation of 1,3-Diarylisobenzofuran

  摘要：

  一种简便、实用且高效的合成对称和非对称1,3-二芳基异苯并呋喃的一锅法已被开发，通过甲基2-甲酰基苯甲酸酯与两个相同或不同的芳基金属物种的连续反应实现。

  DOI：

  10.1246/cl.130398
• 作为产物：
  描述：

  苯酞 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 potassium carbonate 作用下， 以 丙酮 、 苯 为溶剂， 反应 4.0h， 生成 2-醛基苯甲酸甲酯
  参考文献：
  名称：

  催化不对称分子间亚酰胺化-亲核加成-内酰胺化反应高对映选择性合成2,3-二氢-1 H-咪唑并[2,1 - a ] isoindol-5（9b H）-ones

  摘要：

  手性磷酸催化N 1-烷基乙烷-1,2-二胺与2-甲酰基苯甲酸甲酯的高对映选择性催化不对称分子内级联酰亚胺化-亲核加成-内酰胺化是制备具有医学意义的手性2,3-手性化合物的第一种有效方法二氢-1 H-咪唑并[2,1- a ] isoindol-5（9b H）-具有高收率和优异的对映选择性。已经显示出该策略对于各种2-甲酰基苯甲酸甲酯是相当普遍的。

  DOI：

  10.1021/ol5031603
• 作为试剂：
  描述：

  ethyl 1-cyano-5-nitro-1,2-dihydroisoquinoline-2-carboxylate 在 氢氧化钾 、 2-醛基苯甲酸甲酯 、 苄基三乙基氯化铵 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 以15%的产率得到ethyl 5-nitroisoquinoline-2-carboxylate
  参考文献：
  名称：

  Central nervous system active compounds. VI. Reissert compounds as precursors of 1-(3-phthalidy1)isoquinolines

  摘要：

  异喹啉和酞嗪 异喹啉和酞嗪 Reissert 化合物与邻苯二甲酸及其衍生物的反应，作为合成 1-(3-邻苯二甲酸基)异喹啉的方法进行了研究。 作为合成 1-(3-酞酰基)异喹啉的一种方法进行了研究。在尝试的各种条件中 发现涉及相转移的条件一般最合适。其 产品是惊厥碱的类似物 生物碱的类似物，显示出微弱的中枢神经系统抑制活性。 系统抑制活性。

  DOI：

  10.1071/ch9810151

文献信息

• [EN] METHYL OXAZOLE OREXIN RECEPTOR ANTAGONISTS<br/>[FR] MÉTHYLOXAZOLES ANTAGONISTES DU RÉCEPTEUR DE L'OREXINE
  申请人：MERCK SHARP & DOHME

  公开号：WO2016089721A1

  公开（公告）日：2016-06-09

  The present invention is directed to methyl oxazole compounds which are antagonists of orexin receptors. The present invention is also directed to uses of the compounds described herein in the potential treatment or prevention of neurological and psychiatric disorders and diseases in which orexin receptors are involved. The present invention is also directed to compositions comprising these compounds. The present invention is also directed to uses of these compositions in the potential prevention or treatment of such diseases in which orexin receptors are involved.

  本发明涉及甲基噁唑化合物，其为促进睡眠的受体拮抗剂。本发明还涉及所述化合物在潜在治疗或预防涉及促进睡眠的神经和精神疾病和疾病中的用途。本发明还涉及包含这些化合物的组合物。本发明还涉及这些组合物在潜在预防或治疗涉及促进睡眠的疾病中的用途。
• 2-Substituted and 4-substituted aryl nitrone compounds
  申请人：Kelly G. Michael

  公开号：US20050182060A1

  公开（公告）日：2005-08-18

  The present invention provides aryl nitrones, compositions comprising the same and methods of their use for the treatment or prevention of oxidative, ischemic, ischemia/reperfusion-related and chemokine mediated conditions.

  本发明提供芳基亚硝基酮，包括其在内的组合物以及它们用于治疗或预防氧化性、缺血性、缺血/再灌注相关和趋化因子介导的疾病的方法。
• NOVEL CURCUMIN DERIVATIVE
  申请人：Sugimoto Hachiro

  公开号：US20110082295A1

  公开（公告）日：2011-04-07

  To develop a highly safe measure to treat Alzheimer's disease using a secretase-inhibiting substance, there is provided a compound represented by the following general formula (I) or a salt thereof: wherein A represents a phenyl group or the like, R 1 represents a chlorine atom, a bromine atom, or a nitro group or the like, R 2 , R 3 , R 4 , and R 5 each represent a hydrogen atom or the like, and L represents CH 2 —CH 2 or CH═CH.

  为了开发一种高度安全的措施来治疗阿尔茨海默病，提供了一种由以下一般式（I）或其盐表示的化合物： 其中A代表苯基或类似物，R1代表氯原子、溴原子或硝基团等，R2、R3、R4和R5各自代表氢原子或类似物，L代表CH2—CH2或CH═CH。
• 1-carboalkoxyalkyl-3-alkoxy-4-(2'-carboxyphenyl)-azet-2-ones as plant
  申请人：Chevron Research Company

  公开号：US04846873A1

  公开（公告）日：1989-07-11

  Compounds of the formula: ##STR1## wherein R.sup.1 is lower alkyl of 1 to 6 carbon atoms lower alkenyl of 2 to 6 carbon atoms or benzyl; R.sup.2 is lower alkoxy of 1 to 6 carbon atoms, benzyloxy or the group ##STR2## where R.sup.4 is lower alkoxy of 1 to 4 carbon atoms; and R.sup.3 is hydrogen, lower alkyl of 1 to 6 carbon atoms, lower alkyl of 1 to 6 carbon atoms substituted with 1 to 3 trihalomethyl groups, lower haloalkyl of 1 to 6 carbon atoms substituted with 1 to 6 halogen atoms, lower alkenyl of 2 to 6 carbon atoms, arylalkyl of 7 to 12 carbon atoms, lower alkoxyalkyl of 2 to 6 carbon atoms, lower alkylthioalkyl of 2 to 6 carbon atoms, or lower cycloalkyl of 3 to 8 carbon atoms are active as plant growth regulators. Certain of these compounds also show activity as selective herbicides.

  该公式化合物为：##STR1## 其中R.sup.1为1至6个碳原子的低烷基、2至6个碳原子的低烯基或苄基；R.sup.2为1至6个碳原子的低烷氧基、苄氧基或基团##STR2## 其中R.sup.4为1至4个碳原子的低烷氧基；R.sup.3为氢、1至6个碳原子的低烷基、1至6个碳原子的低烷基，其上取代有1至3个三卤甲基基团，1至6个卤原子取代的1至6个碳原子的低卤代烷基，2至6个碳原子的低烯基，7至12个碳原子的芳基烷基，2至6个碳原子的低烷氧基烷基，2至6个碳原子的低烷硫基烷基，或3至8个碳原子的低环烷基，对植物生长调节剂具有活性。其中某些化合物也表现出选择性除草剂的活性。
• Catalyst-Free Synthesis of 3-(2-Quinolinemethylene)-Substituted Isoindolinones in Water
  作者：Feng Xu、Youping Tian、Jialin Sun、Kaihua Zhang、Gaoqiang Li

  DOI：10.1055/s-0037-1609491

  日期：2018.6

  intramolecular cyclization in a one-pot fashion, affording the desired 3-(2-quinolinemethylene)-substituted isoindolinones in high to excellent yields. A facile and environmentally benign approach toward the synthesis of novel 3-alkyl-substituted isoindolinones by three-component reactions of 2-formylbenzoic acids, primary amines and 2-methyl­azaarenes in water under catalyst- and additive-free conditions

  摘要 描述了一种在无催化剂和无添加剂条件下通过2-甲酰基苯甲酸，伯胺和2-甲基氮杂芳烃在水中的三组分反应合成新型3-烷基取代的异吲哚满酮的简便，环保的方法。该方案的特点是通过串联曼尼希型反应和分子内环化反应以一锅法直接构建多个C–N和C–C键，从而提供所需的3-（2-喹啉亚甲基）-取代的异吲哚啉酮，其高至极好产量。 描述了一种在无催化剂和无添加剂条件下通过2-甲酰基苯甲酸，伯胺和2-甲基氮杂芳烃在水中的三组分反应合成新型3-烷基取代的异吲哚满酮的简便，环保的方法。该方案的特点是通过串联曼尼希型反应和分子内环化反应以一锅法直接构建多个C–N和C–C键，从而提供所需的3-（2-喹啉亚甲基）-取代的异吲哚啉酮，其高至极好产量。