1,3-dimethoxy-5-(2-nitroprop-1-en-1-yl)benzene | 18917-76-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,3-dimethoxy-5-(2-nitroprop-1-en-1-yl)benzene
• 英文别名: 1,3-dimethoxy-5-[2-nitroprop-1-enyl]benzene；3,5-dimethoxy-1-(2-nitro-1-propenyl)benzene；1-(3,5-Dimethoxyphenyl)-2-nitropropen；1,3-dimethoxy-5-[(E)-2-nitroprop-1-enyl]benzene；1,3-dimethoxy-5-(2-nitroprop-1-enyl)benzene
• CAS: 18917-76-5
• 化学式: C₁₁H₁₃NO₄
• 分子量: 223.229
• InChiKey: COWWUDOIMZXGFM-UHFFFAOYSA-N

物化性质

• 熔点：
  87 °C
• 沸点：
  358.0±27.0 °C(Predicted)
• 密度：
  1.168±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  64.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38,R
• 海关编码：
  2909309090
• 安全说明：
  S26,S36/37/39
• 储存条件：
  存储条件：2-8℃，请密封并保持干燥。

SDS

Name:	1 3-Dimethoxy-5-(2-nitroprop-1-enyl)benzene 97% Material Safety Data Sheet
Synonym:
CAS:	18917-76-5

Section 1 - Chemical Product MSDS Name:1 3-Dimethoxy-5-(2-nitroprop-1-enyl)benzene 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
18917-76-5	1,3-Dimethoxy-5-(2-nitroprop-1-enyl)be	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# 18917-76-5: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 87 - 89 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: C11H13NO4
Molecular Weight: 223

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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:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 18917-76-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Dimethoxy-5-(2-nitroprop-1-enyl)benzene - 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# 18917-76-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 18917-76-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 18917-76-5 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：

  1,3-dimethoxy-5-(2-nitroprop-1-en-1-yl)benzene 在 Ra-Ni 氢气 、 铁粉 、 溶剂黄146 作用下， 以 乙醇 、 甲苯 为溶剂， 110.0 ℃ 、344.73 kPa 条件下， 反应 65.0h， 生成 (R,R)-N-<1-(3,5-dimethoxyphenyl)-2-propyl>-α-methylbenzenemethanamine
  参考文献：
  名称：

  两种抗HIV生物碱Michellamine B的合成及其生物学活性

  摘要：

  二聚萘基四氢异喹啉生物碱米切胺B [4'，4“ -didesmethoxy-2'，2” -didesmethylmichellamine B和6,8-dihydroxy-5-（1'，1“ -dihydroxy-2'，2”的两个简化类似物-Suzuki钯催化的4-（2-苄基-6,8-二苄氧基-）的联芳基偶联反应合成了[ -binaphthalen-4'-yl）-1 R，3 R-二甲基-1,2,3,4-四氢异喹啉] 1 R，3 R-二甲基-1,2,3,4-四氢异喹啉-5-基）-1-苄氧基-2-溴萘分别转化为其相应的阻转异构体2-萘硼酸和1-苄氧基-2-萘硼酸。这些类似物抑制重组HIV逆转录酶与IC 5（）的62μ值中号和1000μ中号分别，而IC 5（）为michellamine B值为33μ中号。既michellamine B和类似物抑制历史的磷酸化的大鼠脑蛋白激酶C的类似物是多种活性（IC

  DOI：

  10.1002/jhet.5570330460
• 作为产物：
  描述：

  硝基乙烷 、 3,5-二甲氧基苯甲醛 在 ammonium acetate 作用下， 反应 16.0h， 以62%的产率得到1,3-dimethoxy-5-(2-nitroprop-1-en-1-yl)benzene
  参考文献：
  名称：

  两种抗HIV生物碱Michellamine B的合成及其生物学活性

  摘要：

  二聚萘基四氢异喹啉生物碱米切胺B [4'，4“ -didesmethoxy-2'，2” -didesmethylmichellamine B和6,8-dihydroxy-5-（1'，1“ -dihydroxy-2'，2”的两个简化类似物-Suzuki钯催化的4-（2-苄基-6,8-二苄氧基-）的联芳基偶联反应合成了[ -binaphthalen-4'-yl）-1 R，3 R-二甲基-1,2,3,4-四氢异喹啉] 1 R，3 R-二甲基-1,2,3,4-四氢异喹啉-5-基）-1-苄氧基-2-溴萘分别转化为其相应的阻转异构体2-萘硼酸和1-苄氧基-2-萘硼酸。这些类似物抑制重组HIV逆转录酶与IC 5（）的62μ值中号和1000μ中号分别，而IC 5（）为michellamine B值为33μ中号。既michellamine B和类似物抑制历史的磷酸化的大鼠脑蛋白激酶C的类似物是多种活性（IC

  DOI：

  10.1002/jhet.5570330460

文献信息

• Novel dihydroquinolizinones for the treatment and prophylaxis of hepatitis B virus infection
  申请人：Hoffmann-La Roche Inc.

  公开号：US20150210682A1

  公开（公告）日：2015-07-30

  The invention provides novel compounds having the general formula: wherein R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are as described herein, compositions including the compounds and methods of using the compounds.

  这项发明提供了具有一般公式的新化合物： 其中R1、R2、R3、R4、R5和R6如本文所述，包括这些化合物的组合物和使用这些化合物的方法。
• [EN] NOVEL DIHYDROQUINOLIZINONES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION<br/>[FR] NOUVELLES DIHYDROQUINOLIZINONES POUR LE TRAITEMENT ET LA PROPHYLAXIE D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2015113990A1

  公开（公告）日：2015-08-06

  The invention provides novel compounds having the general formula (I) wherein R1, R2 R3, R4, R5 and R6 are as described herein, compositions including the compounds and methods of using the compounds in the treatment of the hepatitis B virus.

  这项发明提供了具有一般式（I）的新化合物，其中R1、R2、R3、R4、R5和R6如本文所述，包括这些化合物的组合物以及在治疗乙型肝炎病毒方面使用这些化合物的方法。
• Synthesis of 2,7,12,17-tetra-arylporphyrins, new sterically hindered porphyrins
  作者：Noboru Ono、Hisayuki Kawamura、Masahiro Bougauchi、Kazuhiro Maruyama

  DOI：10.1039/c39890001580

  日期：——

  Sterically hindered porphyrins with four bulky aryl groups in the β-positions are prepared by the reduction of ethyl 3-aryl-4-alkylpyrrole-2-carboxylate with LiAIH4 followed by treatment with an acid and an oxidizing agent.

  通过用LiAlH 4还原3-芳基-4-烷基吡咯-2-羧酸乙酯，然后用酸和氧化剂处理，可制得在β位具有四个庞大的芳基的受阻卟啉。
• Substrate selective synthesis of pyrazolo[1,5-a]pyridines through [3 + 2] cycloaddition of N-aminopyridines and β-nitro styrenes
  作者：Chitrakar Ravi、Darapaneni Chandra Mohan、N. Naresh Kumar Reddy、Subbarayappa Adimurthy

  DOI：10.1039/c5ra06707c

  日期：——

  Synthesis of 2 or 3-(hetero)aryl pyrazolo[1,5-a]pyridines through [3 + 2] cycloaddition ofN-aminopyridine with β-nitrostyrenes followed byin situdenitration under metal-free and mild conditions are described.

  通过[3 + 2]环加成法合成2或3-(杂)芳基吡唑并[1,5-a]吡啶，方法是使用N-氨基吡啶与β-硝基苯乙烯进行环加成，然后在无金属和温和条件下进行原位去硝化。
• Proton Magnetic Resonance Spectra of Some Amphetamines and Related Compounds and Observations on Rotamer Populations
  作者：K. Bailey、A. W. By、K. C. Graham、D. Verner

  DOI：10.1139/v71-524

  日期：1971.10.1

  β-nitro-α-phenyl-propanes having methyl or methoxy substituants on the phenyl ring (37 compounds in all) are presented. The α and β protons of the side-chain give a pattern usually analyzable as ABX. The data are discussed in terms of correlations of coupling constants and chemical shifts with electronegativity of the substituent groups, steric and electronic effects, and apparent changes in rotamer

  提供了来自苯环上具有甲基或甲氧基取代基的 β-氨基-、β-氨基盐酸盐-、β-羟基-和 β-硝基-α-苯基-丙烷（共 37 种化合物）的 pmr 光谱数据。侧链的 α 和 β 质子给出了一种通常可作为 ABX 分析的模式。根据偶联常数和化学位移与取代基的电负性、空间和电子效应以及旋转异构体群的明显变化的相关性来讨论数据。苯丙胺的氨基与苯环邻位上的甲氧基官能团之间的氢键适用于盐而不是游离碱。