3,4-二甲氧基甲苯 | 494-99-5

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 芳香烃
• 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: 3,4-二甲氧基甲苯
• 中文别名: 1,2-二甲氧基-4-甲基苯；4-甲基藜芦醚
• 英文名称: 1,2-dimethoxy-4-methylbenzene
• 英文别名: 3,4-dimethoxytoluene；4-methylveratrole；homoveratrole；4-methyl-1,2-dimethoxybenzene
• CAS: 494-99-5
• 化学式: C₉H₁₂O₂
• mdl: MFCD00016651
• 分子量: 152.193
• InChiKey: GYPMBQZAVBFUIZ-UHFFFAOYSA-N

物化性质

• 熔点：
  22-23 °C (lit.)
• 沸点：
  133-135 °C/50 mmHg (lit.)
• 密度：
  1.051 g/mL at 25 °C (lit.)
• 闪点：
  185 °F
• LogP：
  2.176 (est)
• 保留指数：
  1171;1195;1204;1198;1199;1201;1204;1174;1207;1207;1208
• 稳定性/保质期：
  按规格使用和贮存，不会发生分解，避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  11
• 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

• TSCA：
  Yes
• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36,S37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  29093090
• 危险品运输编号：
  NONH for all modes of transport
• 储存条件：
  密封保存，并置于通风、干燥的环境中。

SDS

Name:	3 4-Dimethoxytoluene 98% Material Safety Data Sheet
Synonym:	4-Methylveratrole
CAS:	494-99-5

Section 1 - Chemical Product MSDS Name:3 4-Dimethoxytoluene 98% Material Safety Data Sheet
Synonym:4-Methylveratrole

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
494-99-5	3,4-Dimethoxytoluene	98	207-796-0

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 gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Runoff from fire control or dilution water may cause pollution. Combustible liquid and vapor.
Vapors are heavier than air and may travel to a source of ignition and flash back. Vapors can spread along the ground and collect in low or confined areas.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Keep away from heat and flame. Avoid breathing vapor or mist.
Storage:
Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 494-99-5: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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 or liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 133 - 135 deg C @ 50 mmHg
Freezing/Melting Point: 22 - 23 deg C
Autoignition Temperature: Not available.
Flash Point: 85 deg C ( 185.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density: 1.0509
Molecular Formula: C9H12O2
Molecular Weight: 152.19

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Ignition sources, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 494-99-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dimethoxytoluene - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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# 494-99-5: No information available.
Canada
CAS# 494-99-5 is listed on Canada's DSL List.
CAS# 494-99-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 494-99-5 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途：用作有机合成中间体

反应信息

• 作为反应物：
  描述：

  3,4-二甲氧基甲苯 在 lithium hydroxide 、 N-溴代丁二酰亚胺(NBS) 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 29.0h， 生成 (S)-(-)-3-[2-(2-hydroxyethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
  参考文献：
  名称：

  使用对映体纯的亚磺胺类药物合成小ber碱生物碱（S）-（-）-木吡啶碱的不对称合成。

  摘要：

  描述了（S）-（-）-草氨吡啶（1）的简明对映选择性合成，该方法涉及在对映纯的亚氨嘧啶（+）-14中添加邻甲苯二异氰酸酯16的侧锂基化衍生物。用DIBAL-H处理所得的氰基亚磺酰胺加合物（-）-17b，可在一个罐中完成五次操作，并以良好的收率得到环状亚胺（+）-18。还原和环化得到（S）-（-）-1。或者，17b，c的碱性水解得到异喹诺酮21，其被环化并还原成（S）-（-）-1。

  DOI：

  10.1021/jo010988v
• 作为产物：
  描述：

  罂粟碱 生成 3,4-二甲氧基甲苯
  参考文献：
  名称：

  Goldschmiedt, Monatshefte fur Chemie, 1883, vol. 4, p. 705

  摘要：

  DOI：
• 作为试剂：
  描述：

  benzyl 2-pyrimidine sulfide 在 ⁽¹⁸⁾F-KF-Kryptofix 2.2.2 complex 、 3,4-二甲氧基甲苯 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 0.33h， 生成 氟甲苯
  参考文献：
  名称：

  [EN] COMPOUNDS AND KITS FOR PREPARING IMAGING AGENTS AND METHODS OF IMAGING
  [FR] COMPOSES ET KITS DE PREPARATION D'AGENTS D'IMAGERIE ET PROCEDES D'IMAGERIE

  摘要：

  将包括与一个区域选择性离去基团结合的靶向基团的化合物用于制备成像剂是有用的。这些成像剂可以通过固体支持物来分离出来，基于分子的化学属性（例如净电荷或极性）或物理属性之间的差异，以此与离去基团衍生的副产物进行区分。制备成像剂的方法包括以下步骤：提供一个包含通过链连接基团与支持物相结合的靶向基团的化合物，该链连接基团包含一个用于区域选择性取代可检测物种的位点；将该化合物与含有可检测物种的溶液接触；并回收成像剂。还有一种用于制备成像剂的工具包，其中包括一个第一容器（5），其中含有一个含有可检测物种的溶液（31），以及一个第二容器（2），其中含有一个通过含有一个用于区域选择性取代可检测物种的离去基团的位点而与支持物（30）相结合的靶向基团的化合物。

  公开号：

  WO2005023317A1

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• [EN] SUBSTITUTED QUINAZOLINES AS FUNGICIDES<br/>[FR] QUINAZOLINES SUBSTITUÉES, UTILISÉES EN TANT QUE FONGICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2010136475A1

  公开（公告）日：2010-12-02

  The present invention relates to a compound of formula (I) wherein wherein the substituents have the definitions as defined in claim 1or a salt or a N-oxide thereof, their use and methods for the control and/or prevention of microbial infection, particularly fungal infection, in plants and to processes for the preparation of these compounds.

  本发明涉及一种具有如下式（I）的化合物，其中取代基具有权利要求1中定义的定义，或其盐或N-氧化物，它们的用途以及用于控制和/或预防植物中微生物感染，特别是真菌感染的方法，以及制备这些化合物的方法。
• Active Molybdenum-Based Anode for Dehydrogenative Coupling Reactions
  作者：Sebastian B. Beil、Timo Müller、Sydney B. Sillart、Peter Franzmann、Alexander Bomm、Michael Holtkamp、Uwe Karst、Wolfgang Schade、Siegfried R. Waldvogel

  DOI：10.1002/anie.201712718

  日期：2018.2.23

  and powerful active anode system that can be operated in 1,1,1,3,3,3‐hexafluoro‐2‐propanol (HFIP) has been discovered. In HFIP the molybdenum anode forms a compact, conductive, and electroactive layer of higher‐valent molybdenum species. This system can replace powerful but stoichiometrically required MoV reagents for the dehydrogenative coupling of aryls. This electrolytic reaction is more sustainable

  发现了一种可以在1,1,1,3,3,3-六氟-2-丙醇（HFIP）中运行的功能强大的新型阳极活性系统。在HFIP中，钼阳极形成一个高价钼物种的致密，导电和电活性层。该系统可替代功能强大但化学计量上要求的Mo V试剂，用于芳基的脱氢偶联。这种电解反应是更可持续的，并允许转化广泛范围的活化芳烃。
• Triazolone derivatives
  申请人：Clark Richard

  公开号：US20080015199A1

  公开（公告）日：2008-01-17

  A Compound represented by the following general formula (1), salts thereof or hydrates of the foregoing is a novel compound useful for treatment and/or prevention of diseases associated with thrombus formation, and which is safer with suitable physicochemical stability. [wherein R 1a , R 1b , R 1c and R 1d each independently represent hydrogen, etc.; R 2 represents optionally substituted phenyl, etc.; R 3 represents optionally substituted C6-10 aryl, etc.; and Z 1 and Z 2 each independently represent hydrogen]

  以下一般式（1）表示的化合物，其盐或上述化合物的水合物是一种新型化合物，可用于治疗和/或预防与血栓形成相关的疾病，并且具有适当的物理化学稳定性，更安全。 [其中R1a，R1b，R1c和R1d分别独立表示氢等；R2表示可选择取代的苯基等；R3表示可选择取代的C6-10芳基等；Z1和Z2分别独立表示氢]
• Can Heteroarenes/Arenes Be Hydrogenated Over Catalytic Pd/C Under Ambient Conditions?
  作者：Nao Tanaka、Toyonobu Usuki

  DOI：10.1002/ejoc.202000695

  日期：2020.9.14

  Pd/C‐mediated dearomatic hydrogenation under ambient conditions such as balloon pressure and room temperature can be a powerful tool for constructing alicyclic skeletons. Density functional theory calculations have been performed to confirm the mechanistic aspects and the utility of the established methodology has been demonstrated by donepezil synthesis.

  在诸如气球压力和室温等环境条件下，Pd / C介导的脱芳香族氢化反应可能是构建脂环族骨架的强大工具。已经进行了密度泛函理论计算以确认机理方面，并且通过多奈哌齐合成证明了所建立方法的实用性。

表征谱图