2-(3-methyloxetan-3-ylmethyl)isoindol-1,3-dione | 153004-74-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 2-(3-methyloxetan-3-ylmethyl)isoindol-1,3-dione
• 英文别名: 2-[(3-Methyloxetan-3-yl)methyl]isoindole-1,3-dione
• CAS: 153004-74-1
• 化学式: C₁₃H₁₃NO₃
• 分子量: 231.251
• InChiKey: LURDIDJVEDPPTF-UHFFFAOYSA-N

物化性质

• 沸点：
  356.9±15.0 °C(Predicted)
• 密度：
  1.309±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  46.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-[(3-Methyloxetan-3-yl)methyl]isoindole-1,3-dione
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: 2-[(3-Methyloxetan-3-yl)methyl]isoindole-1,3-dione
CAS number: 153004-74-1

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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: C13H13NO3
Molecular weight: 231.2

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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, nitrogen oxides.

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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：

  2-(3-methyloxetan-3-ylmethyl)isoindol-1,3-dione 在 Raney Ni (W-2) 、 三甲基铝 、 一水合肼 、 N,N'-二环己基碳二亚胺 作用下， 以 正己烷 、 氯苯 为溶剂， 反应 25.5h， 生成 2-benzyl-5-hydroxymethyl-5-methyl-5,6-dihydro-4H-1,3-oxazine
  参考文献：
  名称：

  Chemoselective isomerization of amide-substituted oxetanes with Lewis acid to give oxazine derivatives or bicyclic amide acetals

  摘要：

  在路易斯酸催化下，仲酰胺和叔酰胺取代的氧杂环丁烷发生化学选择性异构化，分别生成 5-羟甲基-5,6-二氢-4H-1,3-噁嗪和由双环[2.2.2]辛烷骨架组成的活性酰胺缩醛。

  DOI：

  10.1039/a705679f
• 作为产物：
  描述：

  3-甲基-3-羟甲基氧杂环丁烷 在 吡啶 、 potassium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 11.5h， 生成 2-(3-methyloxetan-3-ylmethyl)isoindol-1,3-dione
  参考文献：
  名称：

  [EN] DIENE AMIDES AND THEIR USE AGAINST ARTHROPODS
  [FR] AMIDES DIÉNIQUES ET LEUR UTILISATION CONTRE LES ARTHROPODES

  摘要：

  由公式（I）表示的酰胺化合物对有害节肢动物具有出色的控制效果。【其中，R1、R2、R3、R4、R5、R6、R7、R8、X、W、r、n和Y的定义如描述中所定义】。

  公开号：

  WO2012133861A1

文献信息

• Partial Acetalization of Cyclic Imides Using an Intramolecular Oxetanyl Group
  作者：Shigeyoshi Kanoh

  DOI：10.1055/s-1997-1307

  日期：1997.9

  Acetalization of only one carbonyl group of cyclic imides has been achieved in good yields by the Lewis acid catalyzed isomerization of easily accessible N-(3-oxetanylmethyl)-substituted imides.

  通过易获得的N-(3-氧杂环丁烷基甲基)取代的亚胺在路易斯酸催化下的异构化反应，已成功实现了环状亚胺中仅一个羰基的乙缩醛化反应，并获得了良好的产率。
• Pyrazole as a Donor Function in Neopentane-Based Tripod Ligands RCH2C(CH2pyrazol-1-yl)3–n(CH2PR2)n – Synthesis and Coordination Chemistry
  作者：Albrecht Jacobi、Gottfried Huttner、Ute Winterhalter、Sven Cunskis

  DOI：10.1002/(sici)1099-0682(199806)1998:6<675::aid-ejic675>3.0.co;2-m

  日期：1998.6

  The chlorine functions of CH3C(CH2Cl)3, 1, may be replaced by pyrazolyl (pz) as well as imidazolyl (im) residues under the conditions of nucleophilic substitution leading to tripodal ligands CH3C(CH2X)3, X = pz, 2; X = im, 3. As a means of introducing two nitrogen donors and one phosphorus donor into a tripod ligand, substitution of the Br and OMs functions in O(CH2)2C(CH2Br)(CH2OMs), 8, by nitrogen

  CH3C(CH2Cl)3, 1 的氯官能团在亲核取代的条件下可以被吡唑基 (pz) 和咪唑基 (im) 残基取代，导致三足配体 CH3C( X)3, X = pz, 2; X = im, 3. 作为将两个氮供体和一个磷供体引入三脚架配体的一种方式，O(CH2)2C( Br)( OMs), 8 中的 Br 和 OMs 功能被氮亲核试剂取代，随后已经开发出通过磷化物亲核试剂裂解氧杂环丁烷环得到 HO C( PPh2)( X)2，分别提供 10a (X = pz) 和 10d (X = NEt2)。对于 10a 的合成，K-pz 用作亲核试剂，而 10d 在初始步骤中使用叠氮化物制备，然后必须在两个后续步骤中将其转化为 NEt2。氧杂环丁烷 8 的亲核功能在 THF 中被 K-pz 和 KPPh2 选择性取代以产生 O( )2C( PPh2)( pz)，9b。氧杂环丁烷功能的磷化物裂解导致
• Double Isomerization of Oxetane Amides to Azetidine Esters with Ring Expansion and Contraction
  作者：Shigeyoshi Kanoh、Tomonari Nishimura、Yukiko Kita、Hiroshi Ogawa、Masatoshi Motoi、Masako Takani、Toshiyuki Tanaka

  DOI：10.1021/jo991888g

  日期：2000.4.1
• Isomerization of cyclic ethers having a carbonyl functional group: new entries into different heterocyclic compounds
  作者：Shigeyoshi Kanoh、Masashi Naka、Tomonari Nishimura、Masatoshi Motoi

  DOI：10.1016/s0040-4020(02)00701-9

  日期：2002.8

  Oxiranes (epoxides) and oxetanes having a carbonyl functional group are chemoselectively isomerized to different heterocyclic compounds via Lewis acid-promoted 1,6- and 1,7-intramolecular nucleophilic attacks of the carbonyl oxygen on the electron-deficient carbon neighboring the oxonium oxygen: for example, cyclic imides to bicyclic acetals, esters to bicyclic orthoesters, sec-amides to 4,5-dihydrooxazole or 5,6-dihydro-4H-1,3-oxazines, and tert-amides to bicyclic acetals or azetidines. The intramolecular attack of a 1,5-positioned carbonyl oxygen predominantly results in a propagating-end isomerization polymerization. On the other hand, cyclic ethers having a 1,8- or farther positioned carbonyl group undergo conventional ring-opening polymerization. A tetrahydrofuran (oxolane) ring does not open, even with a 1,6-positioned carbonyl group. (C) 2002 Elsevier Science Ltd. All rights reserved.