2,5-二甲氧基苯-1,4-二乙腈 | 38439-93-9

• 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: 2,5-二甲氧基苯-1,4-二乙腈
• 中文别名: 2,5-二甲氧基-1,4-苯二乙腈
• 英文名称: 2,2′-(2,5-dimethoxy-1,4-phenylene)diacetonitrile
• 英文别名: 2-[4-(Cyanomethyl)-2,5-dimethoxyphenyl]acetonitrile
• CAS: 38439-93-9
• 化学式: C₁₂H₁₂N₂O₂
• mdl: MFCD00800652
• 分子量: 216.239
• InChiKey: ITOCIRIGKGMWME-UHFFFAOYSA-N

物化性质

• 熔点：
  198 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  66
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2926909090
• 储存条件：
  2-8℃

SDS

Name:	2-[4-(Cyanomethyl)-2 5-dimethoxyphenyl]acetonitrile 97% Material Safety Data Sheet
Synonym:	2,5-Dimethoxybenzene-1,4-diacetonitril
CAS:	38439-93-9

Section 1 - Chemical Product MSDS Name:2-[4-(Cyanomethyl)-2 5-dimethoxyphenyl]acetonitrile 97% Material Safety Data Sheet
Synonym:2,5-Dimethoxybenzene-1,4-diacetonitril

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
38439-93-9	2-[4-(Cyanomethyl)-2,5-dimethoxyphenyl	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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:

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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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 38439-93-9: 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: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 198 - 200 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: C12H12N2O2
Molecular Weight: 216

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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:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 38439-93-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[4-(Cyanomethyl)-2,5-dimethoxyphenyl]acetonitrile - 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
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 38439-93-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 38439-93-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 38439-93-9 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：

  2,5-二甲氧基苯-1,4-二乙腈 在 乙醚 、 氢溴酸 、 mercury(II) oxide 作用下， 生成 (3,6-dioxo-cyclohexa-1,4-diene-1,4-diyl)-di-acetic acid
  参考文献：
  名称：

  Jacini; Bacchetti, Gazzetta Chimica Italiana, 1950, vol. 80, p. 757,760

  摘要：

  DOI：
• 作为产物：
  描述：

  对苯二甲醚 在 盐酸 作用下， 以 溶剂黄146 、 二甲基亚砜 为溶剂， 生成 2,5-二甲氧基苯-1,4-二乙腈
  参考文献：
  名称：

  Hetera-p-carbophanes。三、苯环上有两个烷氧基的二氮杂[n]对环芳烃中酰胺基的构象和内旋

  摘要：

  制备了一系列在苯环上具有两个烷氧基的二氮杂二氧[n]对环烷衍生物。通过红外、PMR 和 13C NMR 光谱研究了这些化合物中酰胺基团的构象，得出两个酰胺基团都是 s-trans 的结论。因此，在 3430 和 3405 cm-1 处的红外吸收分别归因于 N–H…π 相互作用和 N–H…O 键合反式。当芳香环的旋转缓慢时，NCH2 质子与不对称中心被 5 个键隔开，以及苄质质子被发现是不等价的。在不同温度下研究的化合物的 PMR 光谱表明，在苯环上引入烷氧基取代甲基在很大程度上增加了芳环旋转的障碍。

  DOI：

  10.1246/bcsj.48.497

文献信息

• Synthesis of substituted TCNQ derivatives using electrophilic cyanide derived from thiocyanate and selenocyanate reagents
  作者：Martin R. Bryce、Masihul Hasan、Geoffrey J. Ashwell

  DOI：10.1039/c39890000529

  日期：——

  A range of TCNQ derivatives have been efficiently prepared using 2-chlorobenzyl thiocyanate or arylselenocyanates as sources of electrophilic cyanide.

  使用2-氯苄基硫氰酸酯或芳基硒酸酯作为亲电子氰化物的来源，已经有效地制备了多种TCNQ衍生物。
• Neuroprotective agents for treatment of neurodegenerative diseases
  申请人：WAYNE STATE UNIVERSITY

  公开号：US11285147B2

  公开（公告）日：2022-03-29

  A compound having formula I is useful for treating a neurodegenerative disease: or a pharmaceutically acceptable salt or ester thereof, wherein R1, R2, R3, R4, R5, R6, R7, R8 are each independently hydroxyl, C1-4 alkyl, C1-4 alkoxyl, C1-8 alkyl, C2-8 alkenyl, C2-8 alkynyl, C4-8, are specified substituents.

  具有式 I 的化合物可用于治疗神经退行性疾病： 或其药学上可接受的盐或酯，其中 R1、R2、R3、R4、R5、R6、R7、R8 分别独立地为羟基、C1-4 烷基、C1-4 烷氧基、C1-8 烷基、C2-8 烯基、C2-8 烷炔基、C4-8 指定取代基。
• Ruthenium-Catalyzed Knoevenagel Condensation:  A New Route toward Cyano-Substituted Poly(<i>p</i>-phenylenevinylene)s
  作者：Jian Liao、Qing Wang

  DOI：10.1021/ma049243s

  日期：2004.9.1
• Schill,G., Justus Liebigs Annalen der Chemie, 1966, vol. 691, p. 79 - 87
  作者：Schill,G.

  DOI：——

  日期：——
• Fabre, Jean-Marc; Torreilles, Eliane; Vigroux, Michel, Journal of Chemical Research, Miniprint, 1980, # 11, p. 4572 - 4592
  作者：Fabre, Jean-Marc、Torreilles, Eliane、Vigroux, Michel、Ciral, Louis

  DOI：——

  日期：——

表征谱图