1-碘-2,5-二甲氧基-4-甲基苯 | 75056-76-7

• 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: 1-碘-2,5-二甲氧基-4-甲基苯
• 中文别名: 2,5-二甲氧基-4-碘甲苯
• 英文名称: 1-iodo-2,5-dimethoxy-4-methylbenzene
• 英文别名: 4-iodo-2,5-dimethoxytoluene；4-iodo-2,5-dimethoxy-toluene；4-Jod-2,5-dimethoxy-toluol
• CAS: 75056-76-7
• 化学式: C₉H₁₁IO₂
• mdl: MFCD00092757
• 分子量: 278.09
• InChiKey: BNVXMDDALQKRFP-UHFFFAOYSA-N

物化性质

• 熔点：
  84-86

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2909309090

SDS

Name:	1-Iodo-2 5-dimethoxy-4-methylbenzene 97% Material Safety Data Sheet
Synonym:
CAS:	75056-76-7

Section 1 - Chemical Product MSDS Name:1-Iodo-2 5-dimethoxy-4-methylbenzene 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
75056-76-7	1-Iodo-2,5-dimethoxy-4-methylbenzene	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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 water spray, dry chemical, carbon dioxide, or chemical foam.

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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.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 75056-76-7: 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: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 84 - 86 deg C
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: C9H11IO2
Molecular Weight: 278

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen iodide, iodine, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 75056-76-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Iodo-2,5-dimethoxy-4-methylbenzene - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 75056-76-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 75056-76-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 75056-76-7 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：

  1-碘-2,5-二甲氧基-4-甲基苯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 ammonium cerium (IV) nitrate 、 palladium on activated charcoal 、 氢气 、 二乙胺 、 三乙胺 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 水 、 乙腈 、 苯 为溶剂， 生成 acetic acid 3-(2,5-bis-aziridin-1-yl-4-methyl-3,6-dioxo-cyclohexa-1,4-dienyl)-propyl ester
  参考文献：
  名称：

  [EN] QUINONE COMPOUNDS AND THEIR USES FOR THE TREATMENT OF CANCER
  [FR] COMPOSÉS DE QUINONE ET LEURS UTILISATIONS POUR LE TRAITEMENT DE CANCER

  摘要：

  醌化合物及其在癌症治疗中的用途 醌化合物具有有用的治疗活性，如抗癌活性，并描述了包含这些化合物的组合物。还描述了这些化合物和组合物在癌症治疗中的应用。

  公开号：

  WO2014020012A1
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 、 potassium iodide 作用下， 生成 1-碘-2,5-二甲氧基-4-甲基苯
  参考文献：
  名称：

  Dibenzofuran. XX. 2,3,7,8-Derivatives¹

  摘要：

  DOI：

  10.1021/ja01233a042

文献信息

• Quinone Compounds And Their Uses For The Treatment of Cancer
  申请人：Onco-NX Limited

  公开号：US20150210639A1

  公开（公告）日：2015-07-30

  Quinone Compounds and Their Uses for the Treatment of Cancer Quinone compounds having useful therapeutic activity such as anticancer activity, and compositions comprising such compounds, are described. The use of such compounds and compositions in the treatment of cancer is also described.

  醌化合物及其在癌症治疗中的用途 醌化合物具有有用的治疗活性，如抗癌活性，并描述了包含这些化合物的组合物。还描述了这些化合物和组合物在癌症治疗中的应用。
• Triplex-Directed Interstrand DNA Cross-Linking by Diaziridinylquinone−Oligonucleotide Conjugates
  作者：Michael W. Reed、Ansel Wald、Rich B. Meyer

  DOI：10.1021/ja973819u

  日期：1998.9.1

  bind in the major groove to specific double-helical DNA sequences and have been shown to inhibit the function of targeted genes. Diaziridinylquinones are bifunctional alkylating agents that can form interstrand cross-links in DNA at 5‘-GNC sites. To demonstrate the feasibility of targeted interstrand cross-linking, a diaziridinylquinone−TFO conjugate was prepared from a diaziridinylquinone intermediate

  三链体形成寡核苷酸 (TFO) 在大沟中与特定的双螺旋 DNA 序列结合，并已被证明可以抑制靶基因的功能。Diaziridinylquinones 是双功能烷化剂，可在 DNA 的 5'-GNC 位点形成链间交联。为了证明靶向链间交联的可行性，从带有活化酯接头的二氮丙啶醌中间体制备了二氮丙啶基醌-TFO缀合物。描述了通过单一靶向双功能烷化剂进行三链体定向链间 DNA 交联的首次演示。在 pH 6.2 下观察到高达 38% 的链间交联。
• A Multicomponent Ni-, Zr-, and Cu-Catalyzed Strategy for Enantioselective Synthesis of Alkenyl-Substituted Quaternary Carbons
  作者：Kevin P. McGrath、Amir H. Hoveyda

  DOI：10.1002/anie.201309456

  日期：2014.2.10

  of alkenyl groups to acyclic trisubstituted enones, an advance achieved by adopting an easily modifiable and fully catalytic approach. The requisite alkenylaluminum reagents are synthesized with exceptional site‐ and/or stereoselectivity by a Ni‐catalyzed hydroalumination process, and the necessary enones are prepared through a site‐ and stereoselective zirconocene‐catalyzed carboalumination/acylation

  富含对映体的含羰基化合物的可用性对于生物活性分子的合成至关重要。由于催化对映选择性共轭加成 (ECA) 反应直接生成后一类有价值的分子，因此此类方案的设计和开发代表了现代化学中一个引人注目的目标。在此，我们公开了烯基到无环三取代烯酮的 ECA 问题的第一个解决方案，这是通过采用易于修改和完全催化的方法取得的进展。通过镍催化的加氢铝化过程合成了具有特殊位点和/或立体选择性的所需烯基铝试剂，并通过位点和立体选择性二茂锆催化的碳铝化/酰化反应制备了必要的烯酮。全催化过程在四小时内完成，以高达 77% 的总产率和 99:1 的对映体比例提供所需的产物。
• Expedient synthesis of novel β-ketoesters from the Mizoroki–Heck coupling of ethyl 3-ethoxyacrylate with aryl and pyridyl halides
  作者：Jeffrey T. Kohrt、Ed Conn、Robert Maguire、Stephen W. Wright、Robert Singer

  DOI：10.1016/j.tetlet.2013.10.076

  日期：2013.12

  for the synthesis of a range of heterocyclic templates. While there are many useful synthetic methods available to access these intermediates, there are still opportunities for the discovery of useful methodologies for their construction from novel starting materials. In this regard, we report on the discovery of a facile Pd-catalyzed Mizoroki–Heck coupling of ethyl 3-ethoxyacrylate with aryl and heteroaryl

  众所周知，β-酮酸酯是用于合成一系列杂环模板的有用中间体。尽管有许多有用的合成方法可用于获得这些中间体，但仍然有机会从新型原料中发现有用的方法来构建它们。在这方面，我们报告了一种发现，该反应是3-乙氧基丙烯酸乙酯与芳基和杂芳基卤化物在钯的催化下易于催化的Pid催化的Mizoroki-Heck偶联反应，形成取代的烷氧基丙烯酸酯，可以水解形成新型的芳基和杂芳基β-酮酸酯。
• A New Preparative Route to Substituted Dibenzofurans by Benzannulation Reaction. An Application to the Synthesis of Cannabifuran
  作者：Stefano Serra、Claudio Fuganti

  DOI：10.1055/s-2003-42037

  日期：——

  A new regioselective pathway to substituted dibenzofuran derivatives is described here. According to this procedure substituted 1-acetoxy-3-alkoxycarbonyl dibenzofurans are obtained by treatment of 6-(2-methoxyaryl)-3-alkoxycarbonylhex-3-en-5-ynoic acids with acetic anhydride in the presence of sodium acetate. The latter acids are prepared from the easily available substituted o-iodo-anisoles by Sonogashira

  这里描述了一种新的区域选择性途径来取代二苯并呋喃衍生物。根据该方法，通过在乙酸钠存在下用乙酸酐处理6-(2-甲氧基芳基)-3-烷氧基羰基己-3-en-5-炔酸，获得取代的1-乙酰氧基-3-烷氧基羰基二苯并呋喃。后者的酸是由容易获得的取代的邻碘苯甲醚通过 Sonogashira 与炔丙醇偶联和 Wittig 反应作为关键步骤制备的。所描述的苯并环化反应以区域选择性方式进行，并且可以容忍一系列取代基。大麻二呋喃（一种天然存在的二苯并呋喃）的新合成证明了其合成效用。