二苯并[c,e]氧杂卓-5(7H)-酮 | 4445-34-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 中文名称: 二苯并[c,e]氧杂卓-5(7H)-酮
• 中文别名: 二苯并[C,E]氧杂卓-5(7H)-酮
• 英文名称: dibenz(C,E)oxepin-5(7H)-one
• 英文别名: dibenzo[c,e]oxepin-5(7H)-one；7H-dibenzo[c,e]oxepin-5-one；2'-(hydroxymethyl)-2-biphenylcarboxylic acid-ε-lactone；7H-benzo[d][2]benzoxepin-5-one
• CAS: 4445-34-5
• 化学式: C₁₄H₁₀O₂
• mdl: MFCD00114923
• 分子量: 210.232
• InChiKey: UYCIYTZGOBZBME-UHFFFAOYSA-N

物化性质

• 熔点：
  132-135 °C
• 沸点：
  424.2±24.0 °C(Predicted)
• 密度：
  1.226±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2932999099

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Dibenz(c,e)oxepine-5(7H)-one
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: Dibenz(c,e)oxepine-5(7H)-one
CAS number: 4445-34-5

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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: C14H10O2
Molecular weight: 210.2

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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：

  二苯并[c,e]氧杂卓-5(7H)-酮 在 劳森试剂 、 ammonium hydroxide 作用下， 以 甲苯 为溶剂， 反应 120.0h， 生成 7-Thiono-6,7-dihydro-5H-dibenzazepin
  参考文献：
  名称：

  Roehrkasten, Ralf; Kreher, Richard P., Chemische Berichte, 1991, vol. 124, # 9, p. 2085 - 2090

  摘要：

  DOI：
• 作为产物：
  描述：

  联苯酸酐 在 lithium aluminium tetrahydride 、 10% Pt/activated carbon 、 氧气 作用下， 以 四氢呋喃 、 水 为溶剂， 80.0 ℃ 、303.99 kPa 条件下， 反应 36.0h， 生成 二苯并[c,e]氧杂卓-5(7H)-酮
  参考文献：
  名称：

  使用分子氧催化二元醇的碳载铂水氧化内酯化

  摘要：

  开发了在分子氧气氛下在水中由碳载铂 (Pt/C) 催化的各种二醇的内酯化。通过本氧化内酯化方法，1,4-1,5-和1,6-二醇的衍生物被转化为相应的五元、六元和七元内酯。

  DOI：

  10.1055/s-0037-1611917

文献信息

• Oxidation of alcohols by transition metal complexes—iv
  作者：Ronald Grigg、Thomas R.B. Mitchell、Somyote Sutthivaiyakit

  DOI：10.1016/0040-4020(81)85027-2

  日期：1981.1

  range of aldehydes with simple primary alcohols to give esters together with alcohols formed by reduction of the aldehydes. The proportion of ester can be increased by adding an efficient hydrogen acceptor. The reaction can also be used to produce 5- and 7-membered lactones from aromatic dialdehydes. Propan-2-ol and the in situ catalyst reduce some aromatic aldehydes to the corresponding alcohols without

  RhH（CO）PPh 3）3和由RhCl 3 ·3H 2 O，PPh 3和Na 2 CO 3原位制得的催化剂均催化多种醛与简单的伯醇反应生成酯以及由醛的还原。可以通过添加有效的氢受体来增加酯的比例。该反应也可用于由芳族二醛生产5元和7元内酯。丙-2-醇和原位催化剂可将一些芳香醛还原为相应的醇，而不会形成酯。
• An Efficient Oxidative Lactonization of 1,4-Diols Catalyzed by Cp*Ru(PN) Complexes
  作者：Masato Ito、Akihide Osaku、Akira Shiibashi、Takao Ikariya

  DOI：10.1021/ol0706408

  日期：2007.4.1

  [reaction: see text] An efficient oxidative lactonization of 1,4-diols in acetone is accomplished by the well-defined ruthenium catalyst, whose bifunctional nature underlies the high efficiency as well as unique chemo- and regioselectivity of the reaction which provides a rapid access to gamma-butyrolactones including flavor lactones hinokinin, and muricatacin.

  [反应：参见文本]明确定义的钌催化剂可实现丙酮中1,4-二醇的有效氧化内酯化，其双官能性质是该反应的高效率以及独特的化学和区域选择性的基础，该反应提供了快速获得γ-丁内酯，包括风味内酯，日激肽和莫里卡星。
• Novel Reduction of Carboxylic Acids, Esters, Amides and Nitriles Using Samarium Diiodide in the Presence of Water
  作者：Yasuko Kamochi、Tadahiro Kudo

  DOI：10.1246/cl.1993.1495

  日期：1993.9

  Aromatic carboxylic acids, esters, amides, nitriles, chlorides, ketones and nitro compounds were rapidly reduced by the samarium diiodide–H2O system to the corresponding products at room temperature in good yields.

  芳香族羧酸、酯、酰胺、腈、氯化物、酮和硝基化合物在室温下通过二碘化钐-H2O 系统以良好的收率迅速还原为相应的产物。
• A General and Efficient Zinc-Catalyzed Oxidation of Benzyl Alcohols to Aldehydes and Esters
  作者：Xiao-Feng Wu

  DOI：10.1002/chem.201201105

  日期：2012.7.16

  Go green: A general and efficient zinc‐catalyzed oxidation of benzyl alcohols has been developed. In the presence of a zinc catalyst, various aldehydes and esters have been prepared in good to excellent yields under mild conditions (see scheme).

  走向绿色：已开发出一种通用且有效的锌催化苯甲醇氧化方法。在锌催化剂的存在下，已在温和的条件下以良好的收率制备了各种醛和酯（参见方案）。
• Catalytic and Chemoselective Oxidation of Activated Alcohols and Direct Conversion of Diols to Lactones with In Situ-Generated Bis-IBX Catalyst
  作者：Saona Seth、Samik Jhulki、Jarugu Narasimha Moorthy

  DOI：10.1002/ejoc.201201699

  日期：2013.4

  synthesized for the in situ generation of Bis-IBX and catalytic oxidations. The seemingly better solubility of the in situ-generated Bis-IBX and the attenuated reactivity arising from its unique structural features and methoxy substituents allowed the catalytic oxidation of activated alcohols selectively using DIDA/oxone. Chemoselective oxidations were demonstrated for substrates containing two different

  设计并合成了扭曲的 3,3'-二碘-2,2',6,6'-四甲氧基联苯-4,4'-二羧酸 (DIDA)，用于原位生成 Bis-IBX 和催化氧化。原位生成的 Bis-IBX 看似更好的溶解性以及由于其独特的结构特征和甲氧基取代基引起的减弱的反应性，允许使用 DIDA/oxone 选择性地催化氧化活化的醇。对含有两个不同羟基的底物证明了化学选择性氧化。此外，DIDA 的独特反应性被证明用于 1,4- 和 1,6- 二醇的顺序氧化反应，以可观的产率催化产生内酯。