2-(4-甲苯基)丙二醛 | 27956-35-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 2-(4-甲苯基)丙二醛
• 中文别名: 2-(4-甲基苯基)丙二醛
• 英文名称: 2-(4-methylphenyl)malondialdehyde
• 英文别名: 2-(4-Methylphenyl)malonaldehyde；2-(4-methylphenyl)propanedial
• CAS: 27956-35-0
• 化学式: C₁₀H₁₀O₂
• mdl: MFCD00216506
• 分子量: 162.188
• InChiKey: TXQHUJPDCFREEC-UHFFFAOYSA-N

物化性质

• 熔点：
  128-134 °C
• 沸点：
  228.88°C (rough estimate)
• 密度：
  1.0281 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  C
• 安全说明：
  S25,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2912299000
• 储存条件：
  存于阴凉干燥处。

SDS

Name:	2-(4-Methylphenyl)malondialdehyde 95+% (nmr) Material Safety Data Sheet
Synonym:
CAS:	27956-35-0

Section 1 - Chemical Product MSDS Name:2-(4-Methylphenyl)malondialdehyde 95+% (nmr) Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
27956-35-0	2-(4-methylphenyl)malondialdehyde		unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

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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 lids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes.
Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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.
Extinguishing Media:
Use agent most appropriate to extinguish fire.
Autoignition Temperature: Not available.
Flash Point: Not available.
NFPA Rating: Not published.
Explosion Limits, Lower: Not available.
Upper: Not available.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Personal Protective Equipment Eyes: Wear chemical goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements must be followed whenever workplace conditions warrant a respirator's use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Not available.
Appearance: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Vapor Density: Not available.
Evaporation Rate: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 131.00 - 134.00 deg C
Decomposition Temperature: Not available.
Solubility: negligible
Specific Gravity/Density: Not available.
Molecular Formula: C10H10O2
Molecular Weight: 162.19

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 27956-35-0 unlisted.
CAS# 53868-45-4 unlisted.
LD50/LC50:
Not available.
Not available.
Carcinogenicity:
2-(4-methylphenyl)malondialdehyde - Not listed by ACGIH, IARC, NIOSH, NTP, or OSHA.
2-(4-METHYLPHENYL)MALONDIALDEHYDE, 95+%(NMR) - Not listed by ACGIH, IARC, NIOSH, NTP, or OSHA.
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION
For further information, contact Fisher Scientific.

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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

CDG/CPL
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: III
IATA
Shipping Name: CORROSIVE SOLID, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Dangerous Goods Code: 8(65C)
UN Number: 1759
Canadian TDG
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 25 Avoid contact with eyes.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident of if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 27956-35-0:
CAS# 53868-45-4:
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
WHMIS: Not available.
CAS# 27956-35-0 is not listed on Canada's Ingredient Disclosure List.
CAS# 53868-45-4 is not listed on Canada's Ingredient Disclosure List.
Exposure Limits
US FEDERAL
TSCA
CAS# 27956-35-0 is not listed on the TSCA inventory.
It is for research and development use only.
CAS# 53868-45-4 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-(4-甲苯基)丙二醛 在 对甲苯磺酸 、 三氯氧磷 、 三氯化磷 作用下， 以 甲苯 为溶剂， 生成 2-氯-5-(对甲苯基)嘧啶
  参考文献：
  名称：

  Synthesis and biological activities of novel β-Carbolines as PDE5 inhibitors

  摘要：

  A series of N-2-furoyl and N(2)pyrimidinyl beta-carbolines was discovered to possess potent inhibitors activity against PDE5. During the synthesis we developed a tandem resin quenching protocol. which allowed us to synthesize large number of target compounds in a rapid fashion. Representative Compounds exhibit superior selectivity to sildenafil versus other isozymes of PDEs. and demonstrated in vivo efficacy in increasing introcavernosal pressure in dogs. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01036-3
• 作为产物：
  描述：

  对甲基苯乙酸 在 sodium perchlorate monohydrate 、 sodium hydroxide 、 三氯氧磷 作用下， 以 水 为溶剂， 反应 0.25h， 生成 2-(4-甲苯基)丙二醛
  参考文献：
  名称：

  新型4-吡唑基-1,8-萘二甲酰亚胺衍生物的合成，抗癌活性和DNA结合特性

  摘要：

  已经设计并容易地合成了一系列新颖的4-吡唑基-1，8-萘二甲酰亚胺衍生物。对于体外抗癌活性，发现大多数化合物对人乳腺癌细胞（MCF-7）的毒性比人宫颈癌细胞（Hela）和人肺癌细胞（A549）高。化合物4i，4h，4b和4a与阿莫那肽相比对MCF-7细胞表现出改善的细胞毒活性，尤其是化合物4i和4h，其对MCF-7细胞系的IC 50值分别为0.51μM和0.79μM 。4i的DNA结合特性通过紫外可见光谱，荧光和圆二色性（CD）光谱学和热变性进行了研究。结果表明，作为DNA嵌入剂的化合物4i显示出与CT-DNA的中等结合亲和力。

  DOI：

  10.1016/j.bmcl.2013.12.014

文献信息

• Phosphonated Fluoroquinolones, Antibacterial Analogs Thereof, and Methods for the Prevention and Treatment of Bone and Joint Infections
  申请人：Delorme Daniel

  公开号：US20080287396A1

  公开（公告）日：2008-11-20

  The present invention relates to phosphonated fluoroquinolones, antibacterial analogs thereof, and methods of using such compounds. These compounds are useful as antibiotics for prevention and/or the treatment of bone and joint infections, especially for the prevention and/or treatment of osteomyelitis.

  本发明涉及磷酸化氟喹诺酮及其抗菌类似物，以及使用这些化合物的方法。这些化合物可用作抗生素，用于预防和/或治疗骨骼和关节感染，特别是用于预防和/或治疗骨髓炎。
• Synthesis and Reactivity of an Isolable Cobalt(I) Complex Containing a β-Diketiminate-Based Acyclic Tetradentate Ligand
  作者：Elodie E. Marlier、Bridget A. Ulrich、Kristopher McNeill

  DOI：10.1021/ic201780c

  日期：2012.2.20

  observed. Metalation of 1 with zinc iodide and cobalt chloride yielded the corresponding Tol-BDI(2-pp)2ZnI (3) and Tol-BDI(2-pp)2CoCl (4) complexes. The redox properties of 4 in comparison to cobalamin were examined through electrochemical studies. Electrochemical and bulk reduction of complex 4 gave a diamagnetic cobalt(I) complex, Tol-BDI(2-pp)2Co (5). Reactivity of 5 toward C-X bonds was investigated using

  使用新的单阴离子四齿氮供体配体合成了钴胺素的模型。2-（4-甲苯基）-1,3-双（2-异丙基吡啶基）丙二胺（Tol-BDI （2-pp）2 H）（1），它利用异丙基吡啶作为β-二酮（BDI）主链上的侧链。在合成1的过程中，观察到重排产物Tol-BDI （2-pp）（4-pp） H（2）。用碘化锌和氯化钴金属化1产生相应的Tol-BDI （2-pp）2 ZnI（3）和Tol-BDI （2-pp）2 CoCl（4）配合物。4的氧化还原特性与钴胺素相比，通过电化学研究进行了检查。配合物4的电化学还原和本体还原得到抗磁性的钴（I）配合物Tol-BDI （2-pp）2 Co（5）。使用甲基碘和1-碘-2-（三甲基甲硅烷基）乙炔研究了5对CX键的反应性，得到了Tol-BDI （2-pp）2 Co（CH 3）I和Tol-BDI （2-pp）2 Co （C 2 Si（CH 3）3）I。报告了这些配合物的合成和表征细节，包括3的晶体结构。
• PHOSPHONATED GLYCOPEPTIDE AND LIPOGLYCOPEPTIDE ANTIBIOTICS AND USES THEREOF FOR THE PREVENTION AND TREATMENT OF BONE AND JOINT INFECTIONS
  申请人：Tanaka Kelly

  公开号：US20100113333A1

  公开（公告）日：2010-05-06

  The present invention is directed to antimicrobial compounds which have an affinity for binding bones. More particularly, the invention is directed to phosphonated derivatives of glycopeptide or lipoglycopeptide antibiotics. These compounds are useful as antibiotics for the prevention or treatment of bone and joint infections, especially for the prevention and treatment of osteomyelitis.

  本发明涉及具有与骨骼结合亲和力的抗微生物化合物。更具体地，该发明涉及磷酸酯化的糖肽类或脂质糖肽类抗生素的衍生物。这些化合物可用作抗生素，用于预防或治疗骨骼和关节感染，特别是用于预防和治疗骨髓炎。
• Vasopressin agonist formulation and process
  申请人：American Cyanamid Company

  公开号：US06831079B1

  公开（公告）日：2004-12-14

  This invention provides novel formulations for vasopressin agonist compounds, or a pharmaceutically acceptable salt thereof, having the general structure: and processes for making them, the formulations comprising from about 1% to about 20% of active ingredient, from about 1% to about 18% of a surfactant component, from about 50% to about 80% of a component of one or more polyethylene glycols, from about 1% to about 20% of a component of one or more sucrose fatty acid esters and/or polyvinylpyrrolidone and, optionally, one or more preservatives or antioxidants.

  该发明提供了用于加压素激动剂化合物的新型配方，或其药用盐，具有以下一般结构：并提供制备它们的方法，所述配方包括约1%至约20%的活性成分，约1%至约18%的表面活性剂成分，约50%至约80%的一种或多种聚乙二醇成分，约1%至约20%的一种或多种蔗糖脂肪酸酯和/或聚乙烯吡咯烷酮成分，以及可选地，一种或多种防腐剂或抗氧化剂。
• Tricyclic vasopressin agonists
  申请人：Wyeth

  公开号：US06511974B1

  公开（公告）日：2003-01-28

  This invention relates to new compounds selected from those of the general formula (I), or a pharmaceutically acceptable salt, ester or prodrug form thereof: wherein D, E and G are N or CH, which serve as vasopressin agonists and are useful in treating disorders such as diabetes insipidus, nocturnal enuresis, nocturia, urinary incontinence, bleeding and coagulation disorders, and the inability to temporarily delay urination and pharmaceutical compositions and methods for same.

  这项发明涉及从一般式(I)的化合物中选出的新化合物，或其药用可接受的盐、酯或前药形式：其中D、E和G为N或CH，它们作为抗利尿素激动剂，可用于治疗疾病，如尿崩症、夜尿症、夜尿频、尿失禁、出血和凝血障碍，以及暂时延迟排尿的无能力，以及用于相同目的的制药组合物和方法。