3-叔丁基-5-甲基苯基硼酸 | 193905-93-0

• 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-叔丁基-5-甲基苯基硼酸
• 中文别名: 3-叔丁基-5-甲基苯硼酸
• 英文名称: 3-tert-butyl-5-methylphenylboronic acid
• 英文别名: (3-Tert-butyl-5-methylphenyl)boronic acid
• CAS: 193905-93-0
• 化学式: C₁₁H₁₇BO₂
• mdl: MFCD03411938
• 分子量: 192.066
• InChiKey: XWWPIVKWAIMBMU-UHFFFAOYSA-N

物化性质

• 熔点：
  158-160°C
• 沸点：
  322.6±52.0 °C(Predicted)
• 密度：
  1.01±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.73
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-t-Butyl-5-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-t-Butyl-5-methylphenylboronic acid
Ingredient name:
CAS number: 193905-93-0

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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, refrigerated.

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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: C11H17BO2
Molecular weight: 192.1

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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：

  3-叔丁基-5-甲基苯基硼酸 在 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 三(2,6-二甲氧基苯基)磷 作用下， 以 乙二醇乙醚 、 水 、 甲苯 、 乙腈 为溶剂， 反应 24.0h， 生成 bis{4-t-butyl-6-methyl-2-[5-(4-cyano-2-methylphenyl)-3-methyl-2-pyrazinyl-κN]phenyl-κC} (3,7-diethyl-4,6-nonandionato-κ²O,O') iridium(III)
  参考文献：
  名称：

  [EN] ORGANIC METAL COMPLEX, LIGHT-EMITTING DEVICE, LIGHT-EMITTING APPARATUS, ELECTRONIC EQUIPMENT, AND LIGHTING DEVICE
  [FR] COMPLEXE ORGANO-MÉTALLIQUE, DISPOSITIF ÉLECTROLUMINESCENT, APPAREIL ÉLECTROLUMINESCENT, DISPOSITIF ÉLECTRONIQUE ET DISPOSITIF D'ÉCLAIRAGE
  [JA] 有機金属錯体、発光デバイス、発光装置、電子機器、および照明装置

  摘要：

  提供一种具有优异耐热性的新型有机金属配合物。该配合物包含铱和配位体，配位体具有吡啶骨架，其中铱和吡啶骨架的第一位氮原子相结合，吡啶骨架的第五位与芳基取代基置换为氰基，吡啶骨架的第三位和第六位分别独立地结合氢、烷基或烷氧基中的任意一种，其结构由下式（G1）表示的有机金属配合物包含： （式中，A表示取代或未取代的芳香族碳氢基，其碳数为6-25。Ar表示至少具有一个氰基置换基的碳数为6-25的芳基。R1和R2分别独立地表示氢、碳数为1-6的烷基或碳数为1-6的烷氧基中的任意一种。）

  公开号：

  WO2022053905A1

文献信息

• ORGANOMETALLIC COMPOUND, ORGANIC LIGHT-EMITTING DEVICE INCLUDING THE SAME, AND DIAGNOSTIC COMPOSTION INCLUDING THE ORGANOMETALLIC COMPOUND
  申请人：Samsung Electronics Co., Ltd.

  公开号：US20200091441A1

  公开（公告）日：2020-03-19

  An organometallic compound represented by Formula 1: M(L 1 ) n1 (L 2 ) n2 Formula 1 wherein, in Formula 1, M, L 1 , L 2 , n1, and n2 are the same as described in the specification.

  由Formula 1表示的一个有机金属化合物：M(L1)n1(L2)n2 其中，在Formula 1中，M，L1，L2，n1和n2与说明书中描述的相同。
• 有机金属配合物、顶部发射用发光材料、发光器件、发光装置、电子设备以及照明装置
  申请人：株式会社半导体能源研究所

  公开号：CN113105508A

  公开（公告）日：2021-07-13

  提供一种新颖有机金属配合物。提供一种以下述通式(G1)表示的有机金属配合物。A1至A4分别独立地表示碳原子数为1至6的烷基和碳原子数为3至6的环烷基中的任一个。R1至R5分别独立地表示氢、碳原子数为1至6的烷基、碳原子数为3至6的环烷基和氰基中的任一个，R1至R5中的至少一个表示氰基。R11至R14分别独立地表示碳原子数为2至6的烷基和碳原子数为3至6的环烷基中的任一个，R15及R16分别独立地表示氢、甲基和乙基中的任一个。R11及R12也可以彼此键合形成环。此外，R13及R14也可以彼此键合形成环。
• ORGANOMETALLIC COMPLEX, LIGHT-EMITTING MATERIAL FOR TOP EMISSION, LIGHT-EMITTING DEVICE, LIGHT-EMITTING APPARATUS, ELECTRONIC DEVICE, AND LIGHTING DEVICE
  申请人：SEMICONDUCTOR ENERGY LABORATORY CO., LTD.

  公开号：US20210214381A1

  公开（公告）日：2021-07-15

  Providing a novel organometallic complex represented by Structure Formula (G1). A 1 to A 4 independently represent an alkyl group having 1 to 6 carbon atoms or a cycloalkyl group having 3 to 6 carbon atoms. R 1 to R 5 independently represent any one of hydrogen, an alkyl group having 1 to 6 carbon atoms, a cycloalkyl group having 3 to 6 carbon atoms, and a cyano group, wherein at least one of R 1 to R 5 represents a cyano group. R 11 to R 14 independently represent an alkyl group having 2 to 6 carbon atoms or a cycloalkyl group having 3 to 6 carbon atoms. R 15 and R 16 independently represent any one of hydrogen, a methyl group, and an ethyl group. Note that R 11 and R 12 may be bonded to each other to form a ring, and R 13 and R 14 may be bonded to each other to form a ring.

  提供一种由结构式（G1）表示的新型有机金属配合物。A1到A4独立表示具有1至6个碳原子的烷基基团或具有3至6个碳原子的环烷基基团。R1到R5独立表示氢、具有1至6个碳原子的烷基基团、具有3至6个碳原子的环烷基基团和氰基中的任意一种，其中至少有一个R1到R5代表氰基。R11到R14独立表示具有2至6个碳原子的烷基基团或具有3至6个碳原子的环烷基基团。R15和R16独立表示氢、甲基基团和乙基基团中的任意一种。请注意，R11和R12可以结合在一起形成环，R13和R14也可以结合在一起形成环。
• BENZOCYCLOHEPTENE ACETIC ACIDS
  申请人：Firooznia Fariborz

  公开号：US20120309796A1

  公开（公告）日：2012-12-06

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of inflammatory diseases and disorders such as, for example, asthma and COPD.

  本文提供的是公式（I）化合物，以及其药学上可接受的盐，其中取代基如规范中所披露。这些化合物及含有它们的药物组成物，可用于治疗炎症性疾病和障碍，例如哮喘和COPD。
• Benzoic Acid Derivatives that are Modulators or Agonists of GlyR
  申请人：Gyback Helena

  公开号：US20090192190A1

  公开（公告）日：2009-07-30

  Compounds of formula I, wherein R1, Z, Y, M and R2 are as defined in the specification, pharmaceutically acceptable salts thereof, pharmaceutical composition containing the same, methods of using the same for therapeutic purposes and methods of making the same.

  公式I的化合物，其中R1、Z、Y、M和R2的定义如规范所述，其药学上可接受的盐，包含相同的制药组合物，使用相同的治疗目的的方法以及制造相同的方法。