2-甲氧基-4-甲基苯甲醛 | 57415-35-7

• 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-甲氧基-4-甲基苯甲醛
• 中文别名: 4-甲基-2-甲氧基苯甲醛
• 英文名称: 2-methoxy-4-methylbenzaldehyde
• CAS: 57415-35-7
• 化学式: C₉H₁₀O₂
• mdl: MFCD06248007
• 分子量: 150.177
• InChiKey: KVTOUUODKAHJCM-UHFFFAOYSA-N

物化性质

• 熔点：
  40-43 ºC
• 沸点：
  258 ºC
• 密度：
  1.062
• 闪点：
  114 ºC

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2912499000
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Methoxy-4-methylbenzaldehyde
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Methoxy-4-methylbenzaldehyde
CAS number: 57415-35-7

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H10O2
Molecular weight: 150.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  2,5-二甲基苯甲醚	2,5-Dimethyl-anisol	1706-11-2	C9H12O	136.194
  2-羟基-4-甲基苯甲醛	4-methylsalicylaldehyde	698-27-1	C8H8O2	136.15
  2-甲氧基-4-甲基苯甲酰氯	2-methoxy-4-methylbenzoyl chloride	51671-69-3	C9H9ClO2	184.622
  2-甲氧基-4-甲基苯甲酸甲酯	methyl 4-methyl-2-methoxybenzoate	81245-24-1	C10H12O3	180.203
  ——	(2-methoxy-4-methylphenyl)methanol	10542-80-0	C9H12O2	152.193

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  2-羟基-4-甲基苯甲醛	4-methylsalicylaldehyde	698-27-1	C8H8O2	136.15
  2-甲氧基-4-甲基苯甲酸	2-methoxy-4-methylbenzoic acid	704-45-0	C9H10O3	166.177
  2-甲氧基对苯二甲酸	2-methoxyterephthalic acid	5156-00-3	C9H8O5	196.16
  ——	2-methoxy-4-methyl-1-vinylbenzene	——	C10H12O	148.205
  ——	2-methoxy-4-methylbenzoyl cyanide	176720-90-4	C10H9NO2	175.187
  4-甲基水杨酸	2-hydroxy-p-toluic acid	50-85-1	C8H8O3	152.15
  ——	dimethyl 2-methoxyterephthalate	36727-17-0	C11H12O5	224.213
  ——	2-(2-methoxy-4-methylphenyl)aminoethane	139102-20-8	C10H15NO	165.235
  ——	2-(2-Methoxy-4-methylphenyl)ethan-1-ol	13605-21-5	C10H14O2	166.22

反应信息

• 作为反应物：
  描述：

  2-甲氧基-4-甲基苯甲醛 生成 4-甲基水杨酸
  参考文献：
  名称：

  Chuit; Bolsing, Bulletin de la Societe Chimique de France, 1906, vol. <3> 35, p. 142

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲氧基-4-甲基苯甲酰氯 在 氨 、 氢化钾 、 sodium hydride 、 三乙胺 、 叔丁醇 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 23.0h， 生成 2-甲氧基-4-甲基苯甲醛
  参考文献：
  名称：

  An enantioselective method for reductive alkylation of aromatic carboxylic acid derivatives. Examination of the factors that provide stereoselectivity

  摘要：

  DOI：

  10.1021/ja00231a038

文献信息

• [EN] HISTONE DEMETHYLASE INHIBITORS<br/>[FR] INHIBITEURS D'HISTONES DÉMÉTHYLASES
  申请人：CHRYSALIS INC

  公开号：WO2017143011A1

  公开（公告）日：2017-08-24

  This disclosure relates to compounds that inhibit histone demethylase activity. In particular, the disclosure relates to compounds that inhibit histone lysine demethylase KDM5B, pharmaceutical compositions and methods of use, such as methods of treating cancer using the compounds and pharmaceutical compositions disclosed herein.

  这份披露涉及抑制组蛋白去甲基化酶活性的化合物。具体而言，该披露涉及抑制组蛋白赖氨酸去甲基化酶KDM5B的化合物，以及使用这些化合物和药物组合物的方法，例如使用本文披露的化合物和药物组合物治疗癌症的方法。
• [EN] 1,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AND THEIR USE AS 11-BETAHSD1 INHIBITORS<br/>[FR] DERIVES DE PIPERIDINE 1,4 DISUBSTITUEE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE 11-BETAHSD1
  申请人：ASTRAZENECA AB

  公开号：WO2004033427A1

  公开（公告）日：2004-04-22

  The use of a compound of formula (I) in the manufacture of a medicament for use in the inhibition of 11βHSD1 is described.

  使用式(I)的化合物制造用于抑制11βHSD1的药物。
• Selective Electrochemical Oxygenation of Alkylarenes to Carbonyls
  作者：Xue Li、Fang Bai、Chaogan Liu、Xiaowei Ma、Chengzhi Gu、Bin Dai

  DOI：10.1021/acs.orglett.1c02651

  日期：2021.10.1

  An efficient electrochemical method for benzylic C(sp3)–H bond oxidation has been developed. A variety of methylarenes, methylheteroarenes, and benzylic (hetero)methylenes could be converted into the desired aryl aldehydes and aryl ketones in moderate to excellent yields in an undivided cell, using O2 as the oxygen source and lutidinium perchlorate as an electrolyte. On the basis of cyclic voltammetry

  已经开发了一种用于苄基 C(sp 3 )-H 键氧化的有效电化学方法。各种甲基芳烃、甲基杂芳烃和苄基（杂）亚甲基可以在未分割的电池中以中等至极好的收率转化为所需的芳醛和芳酮，使用 O 2作为氧源，高氯酸镥作为电解质。在循环伏安法研究、18 O 标记实验和自由基捕获实验的基础上，提出了一种可能的单电子转移机制用于电氧化反应。
• [EN] MODULATORS OF HSD17B13 AND METHODS OF USE THEREOF<br/>[FR] MODULATEURS DE HSD17B13 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：REGENERON PHARMA

  公开号：WO2021003295A1

  公开（公告）日：2021-01-07

  The disclosure relates to compounds and pharmaceutical compositions capable of modulating the hydroxysteroid 17-beta dehydrogenase (HSD17B) family member proteins including inhibiting the HSD17B member proteins, e.g. HSD17B13. The disclosure further relates to methods of treating liver diseases, disorders, or conditions with the compounds and pharmaceutical compositions disclosed herein, in which the HSD17B family member protein plays a role.

  本公开涉及能够调节羟基类固醇17-β脱氢酶（HSD17B）家族成员蛋白的化合物和药物组合物，包括抑制HSD17B家族成员蛋白，例如HSD17B13。本公开还涉及使用此处披露的化合物和药物组合物治疗肝脏疾病、障碍或状况的方法，其中HSD17B家族成员蛋白发挥作用。
• Efficient, One-Pot Synthesis of Pyrido[3,2-d]pyrimidine Derivatives
  作者：K. Majumdar、Sudipta Ponra、Debankan Ghosh

  DOI：10.1055/s-0030-1258463

  日期：2011.4

  mild and efficient method for the synthesis of pyrido[3,2-d]pyrimidine derivatives via three-component domino reaction of amines, aldehydes, and terminal unactivated alkynes is described using BF3˙OEt2 as Lewis acid catalyst in one pot. The features of this procedure are mild reaction conditions, good to high yields, and shorter reaction time with operational simplicity. multicomponent reaction - BF3˙OEt2

  在一个锅中使用BF 3 = OEt 2作为路易斯酸催化剂，描述了一种通过胺，醛和末端未活化炔烃的三组分多米诺反应合成温和高效的吡啶并[3,2- d ]嘧啶衍生物的方法。该方法的特点是反应条件温和，收率高至高，反应时间短且操作简便。 多组分反应- BF 3 OET 2 -吡啶并[3,2- d ]嘧啶-芳香醛-苯乙炔