5-甲基-2-硝基苯甲醚 | 38512-82-2

• 物质功能分类: 化学试剂 - 有机试剂 - 醚类
• 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: 5-甲基-2-硝基苯甲醚
• 中文别名: 5-甲基-2-硝基茴香醚；甲基-2-硝基茴香醚；2-硝基-5-甲基苯甲醚
• 英文名称: 3-methoxy-4-nitrotoluene
• 英文别名: 5-methyl-2-nitroanisol；5-methyl-2-nitroanisole；2-methoxy-4-methyl-1-nitrobenzene；2-methoxy-4-methylnitrobenzene
• CAS: 38512-82-2
• 化学式: C₈H₉NO₃
• mdl: MFCD00007367
• 分子量: 167.164
• InChiKey: XCOUVPWGTSKINY-UHFFFAOYSA-N

物化性质

• 熔点：
  58-60 °C(lit.)
• 沸点：
  153 °C(Press: 12 Torr)
• 密度：
  1.180±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  12
• 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

• 危险品标志：
  Xn,Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R22
• WGK Germany：
  3
• 海关编码：
  2909309090
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H302,H319
• 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: 5-Methyl-2-nitroanisole
Synonyms: 3-Methoxy-4-nitrotoluene; 2-methoxy-4-methyl-1-nitrobenzene

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H319: Causes serious eye irritation
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.
Ingredient name: 5-Methyl-2-nitroanisole
CAS number: 38512-82-2

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H9NO3
Molecular weight: 167.2

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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, nitrogen oxides.

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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：

  5-甲基-2-硝基苯甲醚 在 盐酸 、 sodium chlorite 、 sodium dihydrogenphosphate 、 正丁基锂 、 2-甲基-2-丁烯 、 二氯双[二叔丁基-(4-二甲基氨基苯基)膦]钯(II) 、 palladium 10% on activated carbon 、 氢气 、 caesium carbonate 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 、 cesium fluoride 、 sodium nitrite 作用下， 以 四氢呋喃 、 正己烷 、 水 、 N,N-二甲基甲酰胺 、 氯苯 为溶剂， -70.0~80.0 ℃ 、101.33 kPa 条件下， 反应 20.17h， 生成
  参考文献：
  名称：

  [EN] SUBSTITUTED BENZOTHIENYL-PYRROLOTRIAZINES AND USES THEREOF
  [FR] PYRROLOTRIAZINES DE BENZOTHIÉNYLE SUBSTITUÉS ET LEURS UTILISATIONS

  摘要：

  这项发明涉及具有蛋白酪氨酸激酶抑制活性的新型取代5-(1-苯并噻吩-2-基)吡咯并[2,1-f][1,2,4]三唑-4-胺衍生物，涉及制备这类化合物的方法，含有这类化合物的药物组合物，以及利用这类化合物或组合物治疗增殖性疾病，特别是癌症和肿瘤疾病的用途。

  公开号：

  WO2013124316A1
• 作为产物：
  描述：

  2,3,4,6-四溴间甲酚 在 三氯化铝 、 甲基4-羟基-2-甲氧基-6-甲基-苯甲酸酯 、 硝酸 、 potassium carbonate 、 溶剂黄146 、 copper(II) oxide 作用下， 以 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 34.5h， 生成 5-甲基-2-硝基苯甲醚
  参考文献：
  名称：

  Carvalho, Christopher F.; Sargent, Melvyn V., Journal of the Chemical Society. Perkin transactions I, 1984, # 7, p. 1613 - 1620

  摘要：

  DOI：

文献信息

• Substituted Isoquinolinones and Quinazolinones
  申请人：BERGHAUSEN Joerg

  公开号：US20110230457A1

  公开（公告）日：2011-09-22

  The invention relates to substituted nitrogen containing bicyclic heterocycles of the formula (I) wherein Z is CH 2 or N—R 4 and X, R 1 , R 2 , R 4 , R 6 , R 7 and n are as defined in the description. Such compounds are suitable for the treatment of a disorder or disease which is mediated by the activity of MDM2 and/or MDM4, or variants thereof.

  这项发明涉及公式（I）中的取代氮含有的双环杂环化合物，其中Z为CH2或N—R4，X、R1、R2、R4、R6、R7和n的定义如描述中所述。这类化合物适用于治疗由MDM2和/或MDM4的活性介导的疾病或疾病变体。
• [EN] SUBSTITUTED BENZOTHIENYL - PYRROLOTRIAZINES AND USES THEREOF IN THE TREATMENT CANCER<br/>[FR] BENZOTHIÉNYL - PYRROLOTRIAZINES SUBSTITUÉES ET UTILISATIONS DE CELLES-CI POUR LE TRAITEMENT DU CANCER
  申请人：BAYER IP GMBH

  公开号：WO2013087647A1

  公开（公告）日：2013-06-20

  This invention relates to novel substituted 5-(l-benzothiophen-2-yl)pyrrolo[2,l-fJ[l,2,4]triazin-4-amine derivatives having protein tyrosine kinase inhibitory activities, to processes for the preparation of such compounds, to pharmaceutical compositions containing such compounds, and to the use of such compounds or compositions for treating proliferative disorders, in particular cancer and tumor diseases.

  这项发明涉及新型的取代5-(1-苯并噻吩-2-基)吡咯并[2,1-f][1,2,4]三嗪-4-胺衍生物，具有蛋白酪氨酸激酶抑制活性，以及制备这类化合物的方法，含有这类化合物的药物组合物，以及利用这类化合物或组合物治疗增殖性疾病，特别是癌症和肿瘤疾病。
• Azabenzocycloheptenones. Part IX. A new synthesis and some reactions of the 5,6-dihydrodibenz[b,e]azepin-11-one system
  作者：I. MacDonald、G. R. Proctor

  DOI：10.1039/j39690001321

  日期：——

  N-(m-methoxybenzyl)-N-tosylanthraniloyl chloride with aluminium chloride at –20° yielded 5,6-dihydro-8-methoxy-5-tosyldibenz[b,e]azepine-11-one (70%), which could be detosylated with polyphosphoric acid. Some reactions of the dihydrodibenzazepinone system are described.

  环化ñ - （米甲氧基苄基） - ñ -tosylanthraniloyl酰氯与氯化铝在-20℃，得到5,6-二氢-8-甲氧基-5- tosyldibenz [ B，E ]氮杂-11-酮（70％），可以用多磷酸去甲苯磺酸化。描述了二氢二苯并ze庚酮系统的一些反应。
• Interaction between electron donor and acceptor groups in some trisubstituted benzenes. Part 1. Relative reactivities of 4-substituted 1,2-dinitrobenzenes towards sodium methoxide
  作者：Sampatrao D. Patil、P. Madhavan Nair

  DOI：10.1039/p29880000637

  日期：——

  on the properties of some 1,2,4-trisubstituted benzenes, the rates of reaction of a series of four 4-substituted 1,2-dinitrobenzenes with sodium methoxide in methanol have been studied. Although reactivities at the 2-position were qualitatively in the order to be expected from inductive effects, those at the 1-position were highly sensitive to the influence of mesomeric donor action of the 4-substituent

  为了研究“通过共轭”对某些1,2,4-三取代苯的性质的影响，已经确定了一系列四个4-取代的1,2-二硝基苯与甲醇钠在甲醇中的反应速率。研究过。尽管在2位反应性的定性顺序是从诱导效应中预期的，但在1位反应性对4取代基的介晶供体作用的影响高度敏感。对于4-烷基衍生物，观察到相对较大的影响。C–H高共轭似乎比C–C高共轭强。
• Controlling the Course of a Two-Way Switchable Pd-Catalyzed Process by means of Empirical Multivariate Models
  作者：Alexander H. Sandtorv、Hans-René Bjørsvik

  DOI：10.1002/cctc.201500234

  日期：2015.7.13

  two‐way switchable Pd‐catalyzed process that can pursue two different mechanisms, namely hydro‐ and methoxy‐deiodination was discovered, developed, and optimized by means of statistical experimental design, multivariate modelling, and response surface methodology. The investigation revealed that the two‐way switchable process might be controlled either by ligand alone, or by ligand and other process variables

  通过统计实验设计，多变量建模和响应面方法，发现，开发和优化了一种可双向转换的Pd催化过程，该过程可遵循两种不同的机理，即加氢和甲氧基脱碘。研究表明，双向可切换过程既可以单独由配体控制，也可以由配体和其他过程变量组合控制。本研究代表了一个催化系统的第一个例子，该催化系统可以通过简单地调整实验变量来选择性地提供加氢或甲氧基脱碘作用。

表征谱图