2-氯-5-甲基-4-硝基苯甲醚 | 62492-45-9

• 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-氯-5-甲基-4-硝基苯甲醚
• 英文名称: 2-nitro-4-chloro-5-methoxymethylbenzene
• 英文别名: 2-chloro-5-methyl-4-nitro-anisole；Methyl-(6-chlor-4-nitro-3-methyl-phenyl)-aether；4-Chlor-6-nitro-3-methoxy-toluol；2-Chlor-5-methyl-4-nitro-anisol；2-nitro-4-chloro-5-methoxytoluene；4-Chlor-5-methoxy-2-nitro-toluol；1-Chloro-2-methoxy-4-methyl-5-nitrobenzene
• CAS: 62492-45-9
• 化学式: C₈H₈ClNO₃
• mdl: MFCD14525739
• 分子量: 201.609
• InChiKey: ACCXFQTUPLPTRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-5-methyl-4-nitroanisole
Synonyms: 1-Chloro-2-methoxy-4-methyl-5-nitrobenzene

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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-Chloro-5-methyl-4-nitroanisole
CAS number: 62492-45-9

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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: C8H8ClNO3
Molecular weight: 201.6

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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, nitrogen oxides, 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：

  2-氯-5-甲基-4-硝基苯甲醚 在 lithium aluminium tetrahydride 、 铁粉 作用下， 以 乙醚 、 乙醇 、 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 反应 75.0h， 生成 6-chloro-5-methoxytryptamine
  参考文献：
  名称：

  Batandier; Marsura; Luu-Duc, Farmaco, Edizione Scientifica, 1987, vol. 42, # 3, p. 227 - 230

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氟-4-甲基苯胺 在 盐酸 、 硫酸 、 硝酸 、 sodium nitrite 作用下， 反应 16.33h， 生成 2-氯-5-甲基-4-硝基苯甲醚
  参考文献：
  名称：

  Use of a Modified Leimgruber–Batcho Reaction to Prepare 6‐Chloro‐5‐fluoroindole

  摘要：

  An efficient synthesis of the title indole, the heterocyclic core of the standard 5-HT2C receptor agonist Ro 60-0175, via a modified Leimgruber-Batcho indole synthesis is presented. The process can be used to make > 100 g quantities of the target indole.

  DOI：

  10.1081/scc-120038513

文献信息

• Stereoselectivein-vitro aromatic-ring oxygenations of chiral 1,4-benzodiazepin-2-ones
  作者：Dragutin Kolbah、Nikola Bla?evi?、Mohammad Hannoun、Franjo Kajfe?、Tomislav Kova?、Slobodan Rendi?、Vitomir ?unji?

  DOI：10.1002/hlca.19770600134

  日期：1977.1.26

  Biological N(1)-demethylation and C(3)-hydroxylation of two enantiomeric 1,4-benzodiazepin-2-ones 1 and 2 (cf. scheme 2) were found to be nonstereoselective. Aromatic-ring hydroxylation, however, took place in the (S)-series only, leading to 3′- and 4′-hydroxylated, N(1)-demethylated, metabolites (54 and 56, cf. scheme 5: these structures were unambiguously confirmed by comparing their UV., CD., and

  生物N（1）和-demethylation C（3）的两种对映体的1,4-苯并二氮杂-2-酮羟基化1和2（参见方案2）被发现是nonstereoselective。但是，芳香环羟基化仅在（S）系列中发生，导致3'-和4'-羟基化，N（1）-去甲基化的代谢产物（54和56，参见方案5：这些结构是通过比较它们的UV，CD和质谱图与真实样品的光谱图明确地确认）。从理论上讲，可以通过包括NIH位移在内的机理将几种化合物设想为1和2的芳香族A环中的羟基化产物。方案3）是合成的，但尚未从体外孵育混合物中分离出这些化合物。
• KINASE INHIBITORS AND METHODS OF USE
  申请人：Ren Pingda

  公开号：US20110172228A1

  公开（公告）日：2011-07-14

  The present invention provides chemical entities or compounds and pharmaceutical compositions thereof that are capable of modulating certain protein kinases such as mTor, tyrosine kinases, and/or lipid kinases such as PI3 kinase. Also provided in the present invention are methods of using these compositions to modulate activities of one or more of these kinases, especially for therapeutic applications.

  本发明提供了化学实体或化合物以及其制备的药物组合物，这些药物组合物能够调节某些蛋白激酶，如mTor、酪氨酸激酶和/或脂质激酶，如PI3激酶。本发明还提供了使用这些组合物调节其中一个或多个激酶活性的方法，特别是用于治疗应用。
• [EN] PYRAZOLYL DERIVATIVES AS INHIBITORS OF THE KRAS MUTANT PROTEIN<br/>[FR] DÉRIVÉS DE PYRAZOLYLE EN TANT QU'INHIBITEURS DE LA PROTÉINE MUTANTE KRAS
  申请人：NOVARTIS AG

  公开号：WO2022269508A1

  公开（公告）日：2022-12-29

  The present invention provides a compound of formula (I), or a pharmaceutically acceptable salt thereof, and the therapeutic uses of said compound. The present invention further provides a pharmaceutical composition comprising said compound.

  本发明提供了式(I)的化合物或其药学上可接受的盐，以及该化合物的治疗用途。本发明还提供了包含该化合物的药物组合物。
• [EN] KINASE INHIBITORS AND METHODS OF USE<br/>[FR] INHIBITEURS DE KINASES ET PROCÉDÉS D'UTILISATION
  申请人：INTELLIKINE INC

  公开号：WO2010006086A3

  公开（公告）日：2010-04-15
• Kenner; Tod; Witham, Journal of the Chemical Society, 1925, vol. 127, p. 2348
  作者：Kenner、Tod、Witham

  DOI：——

  日期：——