3,5-二硝基-2-甲基苯基硼酸 | 24341-76-2

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 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: 3,5-二硝基-2-甲基苯基硼酸
• 中文别名: 3,5-二硝基-2-甲基苯硼酸
• 英文名称: (2-CH3-3.5-(NO2)2C6H2)B(OH)2
• 英文别名: (2-methyl-3,5-dinitro-phenyl)-boronic acid；dihydroxy-(2-methyl-3,5-dinitro-phenyl)-borane；Dihydroxy-(2-methyl-3,5-dinitro-phenyl)-boran；3,5-Dinitro-2-methylphenylboronic acid；(2-methyl-3,5-dinitrophenyl)boronic acid
• CAS: 24341-76-2
• 化学式: C₇H₇BN₂O₆
• mdl: MFCD00757434
• 分子量: 225.953
• InChiKey: ZESXGHPFWNSQQV-UHFFFAOYSA-N

物化性质

• 熔点：
  122-128°C

计算性质

• 辛醇/水分配系数(LogP)：
  2.01
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  132
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 海关编码：
  2931900090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3,5-Dinitro-2-methylphenylboronic acid
Product Name:
Synonyms:

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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.
3,5-Dinitro-2-methylphenylboronic acid
Ingredient name:
CAS number: 24341-76-2

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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: C7H7BN2O6
Molecular weight: 226.0

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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, 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：

  3,5-二硝基-2-甲基苯基硼酸 在 乙醇 、 镍 作用下， 生成 3,5-Diamino-2-methyl-phenylboronsaeure
  参考文献：
  名称：

  Torssell, Arkiv foer Kemi, 1957, vol. 10, p. 507,509

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲基苯硼酸 在 硫酸 、 硝酸 作用下， 生成 3,5-二硝基-2-甲基苯基硼酸
  参考文献：
  名称：

  Torssell, Arkiv foer Kemi, 1957, vol. 10, p. 507,509

  摘要：

  DOI：

文献信息

• Fast and Tight Boronate Formation for Click Bioorthogonal Conjugation
  作者：Burcin Akgun、Dennis G. Hall

  DOI：10.1002/anie.201510321

  日期：2016.3.14

  A new click bioorthogonal reaction system was devised to enable the fast ligation (kON≈340 m−1 s−1) of conjugatable derivatives of a rigid cyclic diol (nopoldiol) and a carefully optimized boronic acid partner, 2‐methyl‐5‐carboxymethylphenylboronic acid. Using NMR and fluorescence spectroscopy studies, the corresponding boronates were found to form reversibly within minutes at low micromolar concentration

  新的点击生物正交反应系统设计成使快速连接（ķ ON ≈340 米-1 小号-1）一个刚性的环状二醇（nopoldiol）和仔细优化硼酸伙伴的缀合衍生物，2-甲基-5-羧甲基苯基硼酸。使用NMR和荧光光谱研究，发现对应于硼酸酯在水中低微摩尔浓度分钟内可逆地形成，从而提供亚微摩尔的平衡常数（ķ当量≈10 5 -10 6 米-1）。用模型蛋白硫氧还蛋白和白蛋白证明了在生理条件下的有效蛋白结合，并通过质谱和凝胶电泳进行了表征。
• Boron-containing Heterocycles. I. Synthesis of Several Borimidazolines^1,2
  作者：Emery Nyilas、A. H. Soloway

  DOI：10.1021/ja01520a024

  日期：1959.6
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.1, 2.8.2.1.3, page 168 - 175
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.13, 4.7.2.5, page 209 - 219
  作者：

  DOI：——

  日期：——
• Norborneneboronates¹
  作者：D. S. Matteson、James O. Waldbillig

  DOI：10.1021/jo01037a021

  日期：1963.2