4-氯-2-甲基苯甲醛 | 40137-29-9

• 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: 4-氯-2-甲基苯甲醛
• 英文名称: 2-methyl-4-chlorobenzaldehyde
• 英文别名: 4-chloro-2-methylbenzaldehyde
• CAS: 40137-29-9
• 化学式: C₈H₇ClO
• mdl: MFCD02261735
• 分子量: 154.596
• InChiKey: YLXSEAVHGJWSTK-UHFFFAOYSA-N

物化性质

• 熔点：
  227.5-229.0 °C
• 沸点：
  108-110 °C(Press: 20 Torr)
• 密度：
  1.195±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于二氯甲烷（少许）、DMSO（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S39
• 危险类别码：
  R37/38,R41,R51
• 海关编码：
  2913000090
• 危险性防范说明：
  P280
• 危险性描述：
  H302+H312+H332
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H318: Causes serious eye damage
H335: May cause respiratory irritation
H411: Toxic to aquatic life with long lasting effects
Avoid breathing dust/fume/gas/mist/vapours/spray
P261:
P273: Avoid release to the environment
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
4-Chloro-2-methylbenzaldehyde
Ingredient name:
CAS number: 40137-29-9

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H7ClO
Molecular weight: 154.6

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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, hydrogen chloride.

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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

反应信息

• 作为反应物：
  描述：

  4-氯-2-甲基苯甲醛 在 盐酸 、 4-二甲氨基吡啶 、 titanium(IV) tetraethanolate 、 正丁基锂 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.08h， 生成 N-[(4-chloro-2-methylphenyl)(5-methylfuran-2-yl)methyl]-2-[2-(1,1-dioxo-1-thiomorpholin-4-yl)pyrimidin-5-yl]acetamide
  参考文献：
  名称：

  [EN] RORGAMMA MODULATORS AND USES THEREOF
  [FR] MODULATEURS DE RORGAMMA ET LEURS UTILISATIONS

  摘要：

  本发明提供了一种具有式（la）的新化合物，这些化合物是RORgamma的调节剂。这些化合物以及包含它们的药物组合物是治疗任何疾病的合适手段，其中调节RORgamma具有治疗效果，例如在自身免疫疾病、自身免疫相关疾病、炎症性疾病、代谢性疾病、纤维化疾病或胆汁淤积性疾病中。

  公开号：

  WO2018138359A1
• 作为产物：
  描述：

  4-二氯甲基-4-甲基-2,5-环己烷二酮 在 五氯化磷 作用下， 生成 4-氯-2-甲基苯甲醛
  参考文献：
  名称：

  Auwers; Keil, Chemische Berichte, 1905, vol. 38, p. 1693

  摘要：

  DOI：

文献信息

• [EN] ALLOSTERIC PROTEIN KINASE MODULATORS<br/>[FR] MODULATEURS DE PROTÉINE KINASE ALLOSTÉRIQUE
  申请人：UNIV SAARLAND

  公开号：WO2010043711A1

  公开（公告）日：2010-04-22

  The invention provides specific small molecule compounds that allosterically regulate the activity or modulate protein-protein interactions of AGC protein kinases and the Aurora family of protein kinases, methods for their production, pharmaceutical compositions comprising same, and their use for preparing medicaments for the treatment and prevention of diseases related to abnormal activities of AGC protein kinases or of protein kinases of the Aurora family.

  该发明提供特定的小分子化合物，这些化合物能够变构调节AGC蛋白激酶的活性或调节Aurora家族蛋白激酶的蛋白-蛋白相互作用，提供这些化合物的制备方法，包含这些化合物的药物组合物，以及它们用于制备治疗和预防与AGC蛋白激酶或Aurora家族蛋白激酶异常活动相关疾病的药物的应用。
• ALLOSTERIC PROTEIN KINASE MODULATORS
  申请人：Engel Matthias

  公开号：US20120046307A1

  公开（公告）日：2012-02-23

  The invention provides specific small molecule compounds that allosterically regulate the activity or modulate protein-protein interactions of AGC protein kinases and the Aurora family of protein kinases, methods for their production, pharmaceutical compositions comprising same, and their use for preparing medicaments for the treatment and prevention of diseases related to abnormal activities of AGC protein kinases or of protein kinases of the Aurora family.

  本发明提供了特定的小分子化合物，它们通过变构调节AGC蛋白激酶的活性或调节Aurora家族蛋白激酶的蛋白质-蛋白质相互作用，其生产方法，包含该化合物的药物组合物，以及它们用于制备治疗和预防与AGC蛋白激酶或Aurora家族蛋白激酶异常活动相关疾病的药物的应用。
• [EN] OXADIAZINE COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS OXADIAZINE ET LEURS MÉTHODES D'UTILISATION
  申请人：FORUM PHARMCEUTICALS INC

  公开号：WO2016201168A1

  公开（公告）日：2016-12-15

  The present disclosure relates to oxadiazine compounds, pharmaceutical compositions comprising an effective amount of an oxadiazine compound and methods for using an oxadiazine compound in the treatment of a neurodegenerative disease, comprising administering to a subject in need thereof an effective amount of an oxadiazine compound.

  本公开涉及恶二嗪化合物，包含有效量的恶二嗪化合物的药物组合物，以及使用恶二嗪化合物治疗神经退行性疾病的方法，包括向需要其的受试者施用有效量的恶二嗪化合物。
• N-Heterocyclic carbene catalyzed esterification of aromatic aldehydes with alcohols under aerobic conditions
  作者：I. N. Chaithanya Kiran、Komal Lalwani、Arumugam Sudalai

  DOI：10.1039/c2ra22718e

  日期：——

  A simple, organocatalytic procedure for the direct oxidative esterification of a variety of aromatic aldehydes with alcohols has been described that affords the corresponding aromatic esters in high yields. The method employs N-heterocyclic carbenes as catalysts and molecular O2 as an oxidant under ambient conditions.

  已经描述了一种简单的有机催化方法，用于将多种芳族醛与醇直接氧化酯化，从而以高收率提供了相应的芳族酯。该方法在环境条件下使用N-杂环卡宾作为催化剂，并使用分子O 2作为氧化剂。
• [EN] MOLECULES HAVING PESTICIDAL UTILITY, AND INTERMEDIATES, COMPOSITIONS, AND PROCESSES, RELATED THERETO<br/>[FR] MOLÉCULES PRÉSENTANT UNE UTILITÉ EN TANT QUE PESTICIDES, ET INTERMÉDIAIRES, COMPOSITIONS ET PROCÉDÉS ASSOCIÉS
  申请人：DOW AGROSCIENCES LLC

  公开号：WO2016099929A1

  公开（公告）日：2016-06-23

  This disclosure relates to the field of molecules having pesticidal utility against pests in Phyla Arthropoda, Mollusca, and Nematoda, processes to produce such molecules, intermediates used in such processes, compositions containing such molecules, and processes of using such molecules and compositions against such pests. These molecules and compositions may be used, for example, as acaricides, insecticides, miticides, molluscicides, and nematicides. This document discloses molecules having the following formula ("Formula One").

  这份披露涉及具有对节肢动物门、软体动物门和线虫门害虫有用的杀虫作用的分子领域，用于生产这种分子的过程，用于这种过程的中间体，含有这种分子的组合物，以及使用这种分子和组合物对抗这些害虫的过程。这些分子和组合物可以用作螨虫剂、杀虫剂、螨虫剂、杀软体动物剂和线虫剂，例如。本文件披露了具有以下式（“式一”）的分子。