甲基2-(2-甲酰基苯基)苯甲酸酯 | 16231-67-7

• 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: 甲基2-(2-甲酰基苯基)苯甲酸酯
• 英文名称: methyl 2'-formylbiphenyl-2-carboxylate
• 英文别名: methyl 2'-formyl-[1,1'-biphenyl]-2-carboxylate；2'-formyl-biphenyl-2-carboxylic acid methyl ester；2'-Formyl-biphenyl-2-carbonsaeure-methylester；methyl 2'-formyl-2-biphenylcarboxylate；Methyl 2-(2-formylphenyl)benzoate
• CAS: 16231-67-7
• 化学式: C₁₅H₁₂O₃
• 分子量: 240.258
• InChiKey: RGAKSWUMKFLWCI-UHFFFAOYSA-N

物化性质

• 熔点：
  50-51 °C(Solv: methanol (67-56-1))
• 沸点：
  413.5±38.0 °C(Predicted)
• 密度：
  1.176±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2918300090
• 危险性防范说明：
  P501,P270,P264,P280,P302+P352,P337+P313,P305+P351+P338,P362+P364,P332+P313,P301+P312+P330
• 危险性描述：
  H302,H315,H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-(2-formylphenyl)benzoate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Methyl 2-(2-formylphenyl)benzoate
CAS number: 16231-67-7

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C15H12O3
Molecular weight: 240.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  甲基2-(2-甲酰基苯基)苯甲酸酯 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成 9-甲醛菲
  参考文献：
  名称：

  Photochemical transformations of small ring compounds. 92. Intramolecular dipolar cycloaddition reactions with vinylbiphenyl-substituted 1,3-dipoles

  摘要：

  DOI：

  10.1021/jo00397a001
• 作为产物：
  描述：

  菲 在 臭氧 作用下， 生成 甲基2-(2-甲酰基苯基)苯甲酸酯
  参考文献：
  名称：

  The Ozonolysis of Phenanthrene in Methanol

  摘要：

  DOI：

  10.1021/ja01596a067

文献信息

• Simple Amine-Directed Meta-Selective C–H Arylation via Pd/Norbornene Catalysis
  作者：Zhe Dong、Jianchun Wang、Guangbin Dong

  DOI：10.1021/jacs.5b02809

  日期：2015.5.13

  Herein we report a highly meta-selective C-H arylation using simple tertiary amines as the directing group. This method takes advantage of Pd/norbornene catalysis, offering a distinct strategy to control the site selectivity. The reaction was promoted by commercially available AsPh3 as the ligand and a unique "acetate cocktail". Aryl iodides with an ortho electron-withdrawing group were employed as

  在此，我们报告了使用简单叔胺作为导向基团的高度间位选择性 CH 芳基化。该方法利用 Pd/降冰片烯催化，提供了一种独特的策略来控制位点选择性。该反应由市售的 AsPh3 作为配体和独特的“醋酸混合物”促进。具有邻位吸电子基团的芳基碘化物被用作偶联伙伴。在反应条件下可以容忍多种官能团，包括一些杂芳烃。此外，胺导向基团可以很容易地安装并转化为其他常见的多功能官能团。我们希望这种 CH 功能化模式对开发这项工作之外的其他元选择性转化具有广泛的影响。
• Studies towards the synthesis of the northern polyene of viridenomycin and synthesis of Z-double bond analogues
  作者：Jonathan P. Knowles、Victoria E. O′Connor、Andrew Whiting

  DOI：10.1039/c0ob00977f

  日期：——

  Viridenomycin is a structurally challenging, potentially biologically valuable molecule which has yet to succumb to total synthesis. Its instability, perhaps particularly associated with the northern polyene may contribute to the difficulties of piecing this molecule together. The synthesis of northern polyene models, including potentially stabilised analogues incorporating benzene rings as Z-alkene replacements, have been prepared using an efficient series of cross-coupling reactions. The resulting polyenes and polyene surrogates have been converted into tetraene ester and amide models of the viridenomycin system. These analogues have sufficient stability compared with the unsubstituted northern polyene analogue to be viable for future developing a strategy for the construction of viridenomycin and analogues.

  维里德诺霉素是一种结构复杂、具有潜在生物价值的分子，目前尚未实现全合成。其不稳定性，尤其是与北多烯部分相关的不稳定性，可能是合成这一分子时遇到困难的原因之一。通过一系列高效的交叉偶联反应，已经制备了包括可能通过引入苯环作为Z-烯烃替代物来稳定化的北多烯模型。这些多烯及其替代物已被转化为四烯酯和酰胺模型，模拟维里德诺霉素系统。与未取代的北多烯类似物相比，这些类似物具有足够的稳定性，可为未来构建维里德诺霉素及其类似物的发展策略提供可行性。
• Biarylmethyl indolines, indoles and tetrahydroquinolines, useful as serine protease inhibitors
  申请人：——

  公开号：US20040220206A1

  公开（公告）日：2004-11-04

  The present invention provides compounds of Formula (I): 1 or a stereoisomer or pharmaceutically acceptable salt or hydrate form thereof, wherein the variables A, B, L 1 , L 2 , X 1 , X 2 , X 3 , X 4 and W are as defined herein. The compounds of Formula (I) are useful as selective inhibitors of serine protease enzymes of the coagulation cascade and/or contact activation system; for example thrombin, factor Xa, factor XIa, factor IXa, factor VIIa and/or plasma kallikrein. In particular, it relates to compounds that are selective factor XIa inhibitors. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.

  本发明提供了Formula (I)的化合物：1或其立体异构体或药用可接受的盐或水合物形式，其中变量A、B、L1、L2、X1、X2、X3、X4和W如本文所定义。Formula (I)的化合物可作为凝血级联和/或接触激活系统的丝氨酸蛋白酶酶的选择性抑制剂，例如凝血酶、因子Xa、因子XIa、因子IXa、因子VIIa和/或血浆激肽。具体地，涉及具有选择性因子XIa抑制剂的化合物。本发明还涉及包含这些化合物的药物组合物以及使用这些药物组合物治疗血栓栓塞性和/或炎症性疾病的方法。
• Atroposelective Synthesis of Axially Chiral Biaryls by Palladium-Catalyzed Asymmetric C−H Olefination Enabled by a Transient Chiral Auxiliary
  作者：Qi-Jun Yao、Shuo Zhang、Bei-Bei Zhan、Bing-Feng Shi

  DOI：10.1002/anie.201701849

  日期：2017.6.1

  Atroposelective synthesis of axially chiral biaryls by palladium-catalyzed C−H olefination, using tert-leucine as an inexpensive, catalytic, and transient chiral auxiliary, has been realized. This strategy provides a highly efficient and straightforward access to a broad range of enantioenriched biaryls in good yields (up to 98 %) with excellent enantioselectivities (95 to >99 % ee). Kinetic resolution

  已经实现了使用叔亮氨酸作为廉价的，催化的和短暂的手性助剂，通过钯催化的CH烯化反应进行轴向手性联芳基的对映选择性合成。该策略可以高效，直接地获得大量对映体富集的联芳基，收率高（高达98％），且具有出色的对映选择性（95％到> 99％ee）。具有空间上要求更高的取代基的三取代联芳基的动力学拆分也是有效的，因此提供了具有优异选择性（95至> 99％ee，s因子高达600）的旋光性烯化产物。
• Amidino derivatives and drugs containing the same as the active ingredient
  申请人：Ono Pharmaceutical Co., Ltd.

  公开号：US06358960B1

  公开（公告）日：2002-03-19

  The novel amidino derivatives of the formula (I): wherein all the symbols are as in specification defined; have an inhibitory activity of a blood coagulation factor VIIa and are useful for treatment and/or prevention of several angiopathy caused by enhancing a coagulation activity, such as disseminated intravascular coagulation, coronary thrombosis, cerebral infarction, cerebral embolism, transient ischemic attack, cerebrovascular disorders, pulmonary vascular diseases, deep venous thrombosis, peripheral arterial obstruction, thrombosis after artificial vascular transplantation and artificial valve transplantation, post-operative thrombosis, reobstruction and restenosis after coronary artery bypass operation, reobstruction and restenosis after PTCA or PTCR, thrombosis by extracorporeal circulation and procoagulative diseases such as glomerlonephriitis.

  该式(I)的胍基衍生物小说：其中所有符号均如规范中所定义；具有抑制血凝血因子VIIa的活性，并可用于治疗和/或预防由增强凝血活性引起的多种血管病，如弥散性血管内凝血、冠状动脉血栓形成、脑梗死、脑栓塞、短暂性缺血发作、脑血管疾病、肺血管疾病、深静脉血栓形成、周围动脉阻塞、人工血管移植后血栓形成和人工瓣膜移植后血栓形成、术后血栓形成、冠状动脉旁路手术后再阻塞和再狭窄、PTCA或PTCR后再阻塞和再狭窄、体外循环引起的血栓形成以及像肾小球肾炎这样的促凝病。