2-(2-甲基-1,3-二氧戊烷-2-基)苯硼酸 | 243140-14-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-(2-甲基-1,3-二氧戊烷-2-基)苯硼酸
• 中文别名: 2-(2-甲基-1,3-二氧戊环-2-基)苯基硼酸
• 英文名称: 2-[(1',1'-ethylenedioxy)ethyl]benzeneboronic acid
• 英文别名: 2-(2-Methyl-1,3-dioxolan-2-yl)phenylboronic acid；[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]boronic acid
• CAS: 243140-14-9
• 化学式: C₁₀H₁₃BO₄
• mdl: MFCD04973737
• 分子量: 208.022
• InChiKey: LQXLVSDIQAVYOM-UHFFFAOYSA-N

物化性质

• 熔点：
  117-120
• 稳定性/保质期：
  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  2.0
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  58.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2932999099

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-(2-Methyl-1,3-dioxolan-2-yl)phenylboronic acid
Product Name:
Synonyms: 2-(2-Boronophenyl)-2-methyl-1,3-dioxolane

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-(2-Methyl-1,3-dioxolan-2-yl)phenylboronic acid
Ingredient name:
CAS number: 243140-14-9

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C10H13BO4
Molecular weight: 208.0

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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：

  2-(2-甲基-1,3-二氧戊烷-2-基)苯硼酸 在 对甲苯磺酸 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 36.75h， 生成 2'-propanedioxyboryl-4"-dimethylaminochalcone
  参考文献：
  名称：

  Synthesis, Structure and Spectroscopic Characteristics of 2'-Boryl-4''-dimethylaminochalcones. Effect of an Intramolecular Boron-Oxygen Coordinate Bond to the Conjugated System

  摘要：

  2'-Diethylboryl4 " -dimethylaminochalcone (1) and the related compounds (4)-(7) bearing a dioxyboryl group in the 2'-position were synthesized, and the effect of the intramolecular boron-oxygen coordinate bond on the spectroscopic characteristics of 4 " -dimethylaminochalcone chromophore was examined by comparison with 4 " -dimethylaminochalcone (2) using UV/NIS and fluorescence spectra.

  DOI：

  10.3987/com-00-s(i)94
• 作为产物：
  描述：

  2-(2-溴苯基)-2-甲基-1,3-二氧戊环 在 正丁基锂 、 硼酸三异丙酯 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 1.0h， 以83%的产率得到2-(2-甲基-1,3-二氧戊烷-2-基)苯硼酸
  参考文献：
  名称：

  Synthesis, Structure and Spectroscopic Characteristics of 2'-Boryl-4''-dimethylaminochalcones. Effect of an Intramolecular Boron-Oxygen Coordinate Bond to the Conjugated System

  摘要：

  2'-Diethylboryl4 " -dimethylaminochalcone (1) and the related compounds (4)-(7) bearing a dioxyboryl group in the 2'-position were synthesized, and the effect of the intramolecular boron-oxygen coordinate bond on the spectroscopic characteristics of 4 " -dimethylaminochalcone chromophore was examined by comparison with 4 " -dimethylaminochalcone (2) using UV/NIS and fluorescence spectra.

  DOI：

  10.3987/com-00-s(i)94

文献信息

• Structure and spectroscopic characteristics of 2′-diethylboryl-4″-dimethylaminochalcone bearing an intramolecular boron–oxygen coordinate bond
  作者：Toshihiro Murafuji、Yoshikazu Sugihara、Tomokazu Moriya、Yuji Mikata、Shigenobu Yano

  DOI：10.1039/a902282a

  日期：——

  How formation of an intramolecular coordinate bond affects the molecular structure was examined in the structural comparison of 2′-diethylboryl-4″-dimethylaminochalcone (1) and 2′-ethylenedioxyboryl-4″-dimethylaminochalcone (2) with chloro- 2-[(4-dimethylaminostyryl) carbonyl]phenyl}(4-methyl- phenyl)]bismuthane (3) and 4″-dimethylaminochalcone (4).

  通过比较 2â²-二乙基苄基-4â³-二甲基氨基查尔酮（1）和 2â²-亚乙二氧基苄基-4â³-二甲基氨基查尔酮（2）与氯-2-[(4-二甲基氨基苯乙烯基)羰基]苯基}(4-甲基苯基)]铋烷（3）和 4â³-二甲基氨基查尔酮（4）的结构，研究了分子内坐标键的形成如何影响分子结构。
• Synthesis, Structure and Spectroscopic Characteristics of 2'-Boryl-4''-dimethylaminochalcones. Effect of an Intramolecular Boron-Oxygen Coordinate Bond to the Conjugated System
  作者：Toshihiro Murafuji、Kenji Sugimoto、Sachiko Yanagimoto、Tomokazu Moriya、Yoshikazu Sugihara、Yuji Mikata、Masako Kato、Shigenobu Yano

  DOI：10.3987/com-00-s(i)94

  日期：——

  2'-Diethylboryl4 " -dimethylaminochalcone (1) and the related compounds (4)-(7) bearing a dioxyboryl group in the 2'-position were synthesized, and the effect of the intramolecular boron-oxygen coordinate bond on the spectroscopic characteristics of 4 " -dimethylaminochalcone chromophore was examined by comparison with 4 " -dimethylaminochalcone (2) using UV/NIS and fluorescence spectra.