间甲氧基苯甲醛 | 13709-05-2

• 物质功能分类: 有机原料 - 醛类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 间甲氧基苯甲醛
• 中文别名: 3-(甲氧基甲氧基)苯甲醛；3-甲氧甲氧基苯甲醛；3-甲氧基甲氧基苯甲醛
• 英文名称: 3-methoxymethoxybenzaldehyde
• 英文别名: m-(methoxymethoxy)benzaldehyde；3-(Methoxymethoxy)benzaldehyde
• CAS: 13709-05-2
• 化学式: C₉H₁₀O₃
• 分子量: 166.177
• InChiKey: JAFJNSQISURLCX-UHFFFAOYSA-N

物化性质

• 沸点：
  98 °C(Press: 1 Torr)
• 密度：
  1.14

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2912299000
• 储存条件：
  应存放在室温、干燥且惰性气体环境中。

SDS

3-(Methoxymethoxy)benzaldehyde Revision number: 5
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 3-(Methoxymethoxy)benzaldehyde

Revision number: 5

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
Not classified
HEALTH HAZARDS
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols None
No signal word
Signal word
Hazard statements None
None
Precautionary statements:

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 3-(Methoxymethoxy)benzaldehyde
Percent: >95.0%(GC)
CAS Number: 13709-05-2
Chemical Formula: C9H10O3

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Unsuitable extinguishing Solid streams of water
media:
3-(Methoxymethoxy)benzaldehyde

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Section 5. FIRE-FIGHTING MEASURES
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Use personal protective equipment. Keep people away from and upwind of spill/leak.
Personal precautions,
protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
emergency procedures: around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent generation of vapour or mist. Wash hands and face thoroughly after
handling.
Use a ventilation, local exhaust if vapour or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store under inert gas.
Store away from incompatible materials such as oxidizing agents.
Air-sensitive
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Install a closed system or local exhaust as possible so that workers should not be
Engineering controls:
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Vapor respirator. Follow local and national regulations.
Protective gloves.
Hand protection:
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Liquid
Form: Clear
Colorless - Slightly pale yellow
Colour:
Odour: No data available
pH: No data available
Melting point/freezing point:No data available
No data available
Boiling point/range:
Flash point: No data available
Flammability or explosive
limits:
No data available
Lower:
Upper: No data available
Relative density: 1.14
Solubility(ies):
3-(Methoxymethoxy)benzaldehyde

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
[Water] No data available
[Other solvents] No data available

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
No data available
IARC =
NTP = No data available
No data available
Reproductive toxicity:

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
UN-No: Not listed

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.
3-(Methoxymethoxy)benzaldehyde

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途：用于制作医药中间体

反应信息

• 作为反应物：
  描述：

  间甲氧基苯甲醛 在 18-冠醚-6 、 sodium methylate 、 4-甲基苯磺酸吡啶 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.08h， 生成 (E)-3-hydroxystilbene
  参考文献：
  名称：

  Synthesis, Antitumor Evaluation, and Apoptosis-Inducing Activity of Hydroxylated (E)-Stilbenes

  摘要：

  The parallel solution-phase synthesis of a series of 30 monohydroxylated (E)-stilbene analogues is described. In vitro screening revealed low micromolar activity (GI(50)) against the MDA MB 468 breast cancer cell line. Activity in MDA MB 468 cells correlated with the ability to induce apoptosis following drug treatment by the most potent agents in the series, e.g., 5dy and 5jy, an observation further reinforced by AnnexinV-FITC analysis and fluorescence microscopy.

  DOI：

  10.1021/jm049238e
• 作为产物：
  描述：

  3-甲氧基甲氧基苄醇 在 manganese(IV) oxide 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以96%的产率得到间甲氧基苯甲醛
  参考文献：
  名称：

  SUBSTITUTED PHENETHYLAMINES

  摘要：

  本文公开了Formula I的取代苯乙胺α肾上腺素受体调节剂，其制备方法，药物组合物以及使用方法。

  公开号：

  US20080300316A1

文献信息

• Development of a Simple and Efficient Solution-Phase Parallel Synthesis of Flexible Non-Steroidal Estradiol Mimics
  作者：Guy Djigoue、Rene Maltais、Donald Poirier

  DOI：10.2174/1386207317666140915125620

  日期：2014.11.7

  An efficient parallel synthesis was designed to provide libraries of estradiol mimics that can potentially interact with different biological targets associated with estradiol-related diseases. Two libraries of 75 members each were synthesized around a non-steroidal core by adding three levels of molecular diversity. Hydroxybenzaldehydes (1st level of diversity), protected as a methoxymethyl ether

  设计了一种有效的平行合成方法，以提供可能与与雌二醇相关疾病相关的不同生物靶标相互作用的雌二醇模拟物文库。通过添加三个水平的分子多样性，围绕非甾体核心合成了两个75个成员的文库。被保护为甲氧基甲基醚的羟基苯甲醛（第1级多样性）在还原胺化条件下首先与伯胺（第2级多样性）反应。接下来，所得仲胺与4-溴-1,2-环氧丁烷反应，以提供作为第三级多样性的前体的环氧化物衍生物。然后使用各种亲核试剂打开每个环氧化物。
• Nucleophilic Substitutions of Alcohols in High Levels of Catalytic Efficiency
  作者：Tanja Stach、Julia Dräger、Peter H. Huy

  DOI：10.1021/acs.orglett.8b01023

  日期：2018.5.18

  A practical method for the nucleophilic substitution (SN) of alcohols furnishing alkyl chlorides, bromides, and iodides under stereochemical inversion in high catalytic efficacy is introduced. The fusion of diethylcyclopropenone as a simple Lewis base organocatalyst and benzoyl chloride as a reagent allows notable turnover numbers up to 100. Moreover, the use of plain acetyl chloride as a stoichiometric

  介绍了一种在立体化学转化下以高催化效率对提供烷基氯化物，溴化物和碘化物的醇进行亲核取代（S N）的实用方法。二乙基环丙烯酮作为一种简单的路易斯碱有机催化剂与苯甲酰氯作为一种试剂的融合，可实现高达100的显着营业额。此外，首次证明了在转化型S N型转化中使用纯乙酰氯作为化学计量的促进剂。。操作上简单明了的协议展现出高水平的立体声选择性和可伸缩性，并且可以容忍各种功能组。
• NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS
  申请人：ATOBE Masakazu

  公开号：US20100029690A1

  公开（公告）日：2010-02-04

  Nitrogen-containing heterocyclic compounds represented by the following Formula (1) are provided. The compounds or salts thereof have a strong EP1 antagonistic activity when they are administered to a human or an animal, and they are useful as an effective component of a pharmaceutical agent for prophylaxis and/or treatment of an overactive bladder, for example. Furthermore, they are useful as an effective component of a pharmaceutical agent for the prophylaxis and/or treatment of symptoms including frequent urination, urinary urgency and urinary incontinence.

  提供以下式（1）所代表的含氮杂环化合物。当这些化合物或其盐被给予人类或动物时，它们具有强烈的EP1拮抗活性，并且它们作为预防或治疗过度活动膀胱的药物的有效成分是有用的，例如。此外，它们作为预防或治疗包括频繁排尿、尿急和尿失禁等症状的药物的有效成分是有用的。
• 1,5-DIPHENYL-PENTA-1,4-DIEN-3-ONE COMPOUNDS
  申请人：Shih Charles C-Y

  公开号：US20120046247A1

  公开（公告）日：2012-02-23

  This invention relates to compounds of Formula (I), (II), or (III) as shown in the specification, which contain a 1,5-diphenylpenta-1,4-dien-3-one backbone. These compounds can be used to treat cancer, inflammatory disease, or autoimmune disease.

  这项发明涉及到规范中所示的具有Formula (I)、(II)或(III)的化合物，这些化合物含有1,5-二苯基戊-1,4-二烯-3-酮骨架。这些化合物可用于治疗癌症、炎症性疾病或自身免疫疾病。
• Preparative Monohydroxyflavanone Syntheses and a Protocol for Gas Chromatography-Mass Spectrometry Analysis of Monohydroxyflavanones
  作者：Hitoshi Kagawa、Asako Shigematsu、Shigeru Ohta、Yoshihiro Harigaya

  DOI：10.1248/cpb.53.547

  日期：——

  single hydroxyl can be selectively added to a flavanone A- or B-ring at any position. We are also the first to develop a procedure that separates the seven isomers by GC and characterizes the mass spectra of the isomers. Both the synthetic method and the GC-MS conditions may become important tools during future flavanone metabolism and oxidation studies.

  我们描述了一种简便有效的制备方法，用于合成单羟基黄酮。使用该方案，每个合成在黄烷酮A环或B环的一个碳原子上区域选择性地引入羟基。七个可能的异构体分别由相应的单甲氧基甲氧基化2'-羟基查耳酮在酸性溶液中合成。使用包含DB-5毛细管柱的气相色谱-质谱（GC-MS）系统对这些单羟基黄酮进行了表征。我们的报道是制备合成方法的首次报道，在该合成方法中，可以在任何位置将单一羟基选择性地添加至黄烷酮A环或B环中。我们也是第一个开发通过GC分离7种异构体并表征这些异构体质谱的方法的公司。

表征谱图