2-氨基-4,5-二甲氧基苯甲腈 | 961-27-3

• 物质功能分类: 有机原料 - 酮类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 中文名称: 2-氨基-4,5-二甲氧基苯甲腈
• 中文别名: 2,7-二乙酰基芴；2,7-二乙酰芴
• 英文名称: 2,7-diacetylfluorene
• 英文别名: 1,1'-(9H-fluorene-2,7-diyl)diethanone；2,7-diacetyl-9H-fluorene；1-(7-acetyl-9H-fluoren-2-yl)ethanone
• CAS: 961-27-3
• 化学式: C₁₇H₁₄O₂
• mdl: MFCD00045332
• 分子量: 250.297
• InChiKey: RIRYGERFWHUZBT-UHFFFAOYSA-N

物化性质

• 熔点：
  173 °C
• 沸点：
  459.6±38.0 °C(Predicted)
• 密度：
  1.183
• 溶解度：
  氯仿（微溶）、乙酸乙酯（微溶、超声处理）

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.176
• 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：
  Xi
• 安全说明：
  S24/25
• 储存条件：
  室温

SDS

Name:	1-(7-Acetyl-9h-fluoren-2-yl)ethan-1-one, 97% Material Safety Data Sheet
Synonym:	2,7-Diacetylfluorene
CAS:	961-27-3

Section 1 - Chemical Product MSDS Name: 1-(7-Acetyl-9h-fluoren-2-yl)ethan-1-one, 97% Material Safety Data Sheet
Synonym: 2,7-Diacetylfluorene

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
961-27-3	1-(7-Acetyl-9H-fluoren-2-yl)ethan-1-on	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 961-27-3: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 173 - 175 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: C17H14O2
Molecular Weight: 250

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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:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 961-27-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(7-Acetyl-9H-fluoren-2-yl)ethan-1-one - 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: Not available.
Risk Phrases:
Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 961-27-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 961-27-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 961-27-3 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 6/10/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途

2,7-二乙酰芴是芴的一种衍生物，可用作医药合成中间体。

制备

将氯化铝（440克）悬浮在无水1,2-二氯乙烷（500毫升）中，并搅拌。随后，在0℃下逐滴加入乙酸酐（162毫升，约175克）。接着，将所得溶液缓慢加入芴（125克）溶解于1,2-二氯乙烷（700毫升）的溶液中。反应完成后，减压除去一半的二氯乙烷，并将剩余物倒入冰水和2N盐酸的混合液中。过滤收集得到的固体，用水洗涤并干燥，最后用丙酮重结晶，最终得到2,7-二乙酰芴，熔点为177-180℃，理论熔点为205℃。

反应信息

• 作为反应物：
  描述：

  2-氨基-4,5-二甲氧基苯甲腈 在 间氯过氧苯甲酸 、 三氟乙酸 作用下， 以 氯仿 为溶剂， 反应 72.0h， 以60%的产率得到2,7-di(acetoxy)fluorene
  参考文献：
  名称：

  二苯醌还原

  摘要：

  苯醌可以进行可逆还原，是用作绿色碳基电池活性材料的有吸引力的候选物。具有潜在用途的相关化合物包括 4,4'-二苯醌，它们具有扩展的醌类结构，在不同的环中有两个羰基。联苯醌是一类探索较少的化合物，但可以合成、分离、结晶和完全表征多种化合物。实验和计算方法已经确定，典型的 4,4'-联苯醌具有近乎平面的核心，其中两个环己二烯酮环通过异常长的环间 C=C 键连接。在 3,3',5,5'-位未取代的衍生物很容易通过水合、二聚化和其他过程发生反应。固态联苯醌的缔合通常会产生通过多个 C-H···O 相互作用保持在一起的链或片层，从而产生与相应的 4,4'-二羟基联苯明显不同的结构。溶液和固态的电化学研究表明，在比类似苯醌更高的电位下，二苯醌迅速且可逆地还原。总之，这些结果有助于将联苯醌带入现代化学的主流，并为开发用于碳基电化学装置的氧化还原活性衍生物奠定基础。溶液和固态的电化学研究表明，在比类似苯醌

  DOI：

  10.1021/acs.joc.2c00260
• 作为产物：
  描述：

  芴 在 aluminium chloride 乙酸酐 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 2-氨基-4,5-二甲氧基苯甲腈
  参考文献：
  名称：

  Cyclic carbonyl compounds

  摘要：

  某些氟酮和蒽醌化合物，每个化合物都在2-位被羧基或盐、酯或可选择地取代的酰胺基团取代，并且每个化合物在5,6-, 7-或8-位可选择地被第二个羧基、盐、酯或可选择地取代的酰胺基团取代，氟酮化合物的5,6-, 7-或8-位的取代基还可选择自氰基、卤素、硝基、烷基、烷氧基和酰基，对于缓解或预防过敏症状是有用的。

  公开号：

  US03939276A1

文献信息

• [EN] COMBINATIONS OF HEPATITIS C VIRUS INHIBITORS<br/>[FR] ASSOCIATIONS D'INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015005901A1

  公开（公告）日：2015-01-15

  The present disclosure is generally directed to antiviral compounds, and more specifically directed to combinations of compounds which can inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV), compositions comprising such combinations, and methods for inhibiting the function of the NS5A protein.

  本公开涉及抗病毒化合物，更具体地涉及能够抑制由丙型肝炎病毒（HCV）编码的NS5A蛋白功能的化合物组合，包括这种组合的组合物，以及抑制NS5A蛋白功能的方法。
• Hepatitis C Virus Inhibitors
  申请人：Bristol-Myers Squibb Company

  公开号：US20130183269A1

  公开（公告）日：2013-07-18

  The present disclosure is generally directed to antiviral compounds, and more specifically directed to combinations of compounds which can inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV), compositions comprising such combinations, and methods for inhibiting the function of the NS5A protein.

  本公开涉及抗病毒化合物，更具体地涉及能够抑制丙型肝炎病毒（HCV）编码的NS5A蛋白功能的化合物组合，包括这种组合的组成物，以及抑制NS5A蛋白功能的方法。
• Dioxaborines as organic n-semiconductors, process for the production of semiconductors utilizing dioxaborines, and semiconductor component, field effect transistor, and diode having a dioxaborine
  申请人：Halik Marcus

  公开号：US20070179299A1

  公开（公告）日：2007-08-02

  Dioxaborines as organic n-semiconductors, a process for the production of semiconductors utilizing dioxaborines, and a semiconductor component, a field effect transistor, and a diode having a dioxaborine are provided. Dioxaborines have a conjugated π-system that carries two terminal six-membered dioxaborine heterocycles that are electronically linked to one another via the central π-system. The compounds have good electron mobility and very good reversibility of redox behavior and are therefore suitable as organic semiconductors in electronic semiconductor components. Processes for manufacturing the electronic semiconductor components utilize the dioxabroines.

  Dioxaborines作为有机n-半导体，提供了利用dioxaborines生产半导体的过程，以及具有dioxaborine的半导体组件、场效应晶体管和二极管。Dioxaborines具有一个共轭π-系统，其中携带两个末端的六元dioxaborine杂环，通过中心π-系统电子连接在一起。这些化合物具有良好的电子迁移率和非常好的氧化还原行为可逆性，因此适用于电子半导体组件中的有机半导体。制造电子半导体组件的过程利用了dioxabroines。
• Unbridged cyclopentadienyl-fluorenyl complexes of zirconium as catalysts for homogeneous olefin polymerization
  作者：Michael A. Schmid、Helmut G. Alt、Wolfgang Milius

  DOI：10.1016/0022-328x(95)05640-b

  日期：1995.10

  which can be converted to the corresponding metallocene dimethyl complexes (3a–3e). In combination with methylaluminoxane (MAO), 2a–2n show a higher catalytic activity as homogeneous ethylene polymerization catalysts than (C5H5)2ZrCl2. Compound 2d (R1 = 2-Me; R2 = 7-Me) was characterized by an X-ray structure analysis.

  各种锂芴基化合物Li（C 13 H 7 R 1 R 2）（R 1，R 2 = H，烷基或芳基）（1a-1n）与C 5 H 5 ZrCl 3的反应导致未桥连的芴基配合物（C 5 H 5）（C 13 H 7 R 1 R 2）ZrCl 2（2a-2n）类型的金属，可以转化为相应的茂金属二甲基配合物（3a-3e）。与甲基铝氧烷（MAO）结合使用，2a–2n与（C 5 H 5）2 ZrCl 2相比，作为均相乙烯聚合催化剂具有更高的催化活性。通过X射线结构分析表征化合物2d（R 1＝ 2-Me； R 2＝ 7-Me）。
• Alkyl-substituted bis(4-((9<i>H</i>-fluoren-9-ylidene)methyl)phenyl)thiophenes: weakening of intermolecular interactions and additive-assisted crystallization
  作者：Alina A. Sonina、Christina S. Becker、Anatoly D. Kuimov、Inna K. Shundrina、Vladislav Yu. Komarov、Maxim S. Kazantsev

  DOI：10.1039/d0ce01794a

  日期：——

  solution and a PL QY of 5% for C2-BFMPT and 2% for C8-BFMPT (form II) crystals was demonstrated. The cooling of the C8-BFMPT form II resulted in 10-fold increase of PL QY. The introduction of alkyl-substituents and additive-assisted crystallization are highlighted as powerful tools for the control of crystal packing, morphology, polymorphism and the optical performance of AIE-materials.

  聚集诱导发射（AIE）材料在有机光电，生物成像和传感器中得到了应用。在这项工作中，我们在AIE活性双（4-（（9 H-芴-9-亚甲基）甲基）苯基）噻吩中引入了烷基取代基，并阐明了它们对材料的分子和晶体结构，结晶和光学性质的影响。含乙基（C2-BFMPT）和含辛基（C8-BFMPT）2,5-双（4-（（（2,7-二烷基-9 H分四个步骤合成了-芴-9-亚烷基）甲基）苯基）噻吩。烷基的引入减弱了分子间的相互作用，降低了晶体质量，熔点和密度，并增加了材料的溶解度。含辛基的衍生物被证明可以生成两种晶型，这些晶型是通过自然（晶型I）和添加剂辅助（晶型II）结晶获得的。后者似乎具有更好的晶体质量。两种衍生物均表现出C–H⋯π相互作用和广泛的位置失调。在C8-BFMPT晶体（II型）中，由于多个分子间C–H⋯π相互作用，只有一半的分子骨架位置良好，而另一半则表现出较高的位置失调。证明了AIE效应，溶液中