1,3-苯并噻唑-2-硼酸 | 499769-96-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 1,3-苯并噻唑-2-硼酸
• 中文别名: 1,3-苯并噻唑-2-基硼酸
• 英文名称: benzo[d]thiazol-2-ylboronic acid
• 英文别名: 1,3-benzothiazole-2-boronic acid；1,3-Benzothiazol-2-ylboronic acid
• CAS: 499769-96-9
• 化学式: C₇H₆BNO₂S
• mdl: MFCD05664654
• 分子量: 179.007
• InChiKey: KQPADKUSNKOJID-UHFFFAOYSA-N

物化性质

• 沸点：
  388.0±25.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.38
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  81.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R22,R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S37/39

SDS

Name:	1 3-Benzothiazol-2-ylboronic acid 97% Material Safety Data Sheet
Synonym:
CAS:	499769-96-9

Section 1 - Chemical Product MSDS Name:1 3-Benzothiazol-2-ylboronic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
499769-96-9	1,3-Benzothiazol-2-ylboronic acid	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry area.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 499769-96-9: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid or liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 163.6 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H6BNO2S
Molecular Weight: 179.01

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, boron oxides.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 499769-96-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Benzothiazol-2-ylboronic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 499769-96-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 499769-96-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 499769-96-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3-苯并噻唑-2-硼酸 在 四(三苯基膦)钯 、 二苯并-18-冠醚-6 、 铜 、 potassium carbonate 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 14.0h， 生成
  参考文献：
  名称：

  유기발광 화합물 및 이를 포함하는 유기발광소자

  摘要：

  本发明涉及一种新型有机发光化合物及包含该化合物的有机发光器件，该化合物被用作有机发光器件中的发光层、正空穿输层、电子穿输层、电子阻隔层、光效率提高层等有机材料层，能够实现显著优异的发光效率和量子效率等发光特性，表示为[化学式Ⅰ]。

  公开号：

  KR20210008218A

文献信息

• ORGANIC ELECTROLUMINESCENT COMPOUND AND ORGANIC ELECTROLUMINESCENT DEVICE INCLUDING THE SAME
  申请人：P&H TECH Co., Ltd

  公开号：US20200377492A1

  公开（公告）日：2020-12-03

  Disclosed is a novel organic electroluminescent compound represented by Formula (I): The organic electroluminescent compound is employed as a material for at least one organic layer of an organic electroluminescent device such as a light emitting layer, a hole transport layer, an electron transport layer, an electron blocking layer, and/or a capping layer, achieving excellent luminescent properties (including high luminous efficiency and quantum efficiency) of the device. Also disclosed is an organic electroluminescent device including the organic electroluminescent compound.

  本申请揭示了一种由化学式(I)表示的新型有机电致发光化合物：所述有机电致发光化合物被用作有机电致发光器件的至少一个有机层的材料，如发光层、空穴传输层、电子传输层、电子阻挡层和/或封顶层，实现了器件的优异发光特性（包括高发光效率和量子效率）。还揭示了一种包括所述有机电致发光化合物的有机电致发光器件。
• Pd-catalyzed addition of boronic acids to ynol ethers: a highly regio- and stereoselective synthesis of trisubstituted vinyl ethers
  作者：Yihui Bai、Jing Yin、Wei Kong、Mengyi Mao、Gangguo Zhu

  DOI：10.1039/c3cc43793k

  日期：——

  A Pd-catalyzed addition of boronic acids to ynol ethers has been realized, delivering trisubstituted vinyl ethers in good yields with perfect control of the regio- and stereoselectivity. The reaction proceeds under mild conditions and exhibits excellent functional group compatibility. Moreover, the resultant products can be converted into pentasubstituted benzenes via the tandem Diels–Alder/aromatization reaction.

  在钯催化下实现了硼酸与炔醇醚的加成反应，生成的三取代乙烯基醚收率高，并且具有完美的区域和立体选择性控制。反应在温和的条件下进行，并表现出极佳的官能团兼容性。此外，所得产物还可通过串联 Diels-Alder/aromatization 反应转化为五代苯。
• 一种含吲哚并喹唑啉二酮杂环结构的有机材料及其应用
  申请人：北京燕化集联光电技术有限公司

  公开号：CN112778312B

  公开（公告）日：2022-12-02

  本发明涉及有机电致发光显示技术领域，具体公开了一种含吲哚并喹唑啉二酮杂环结构的有机材料，同时还公开了其在有机电致发光器件中的应用。本发明提供的含吲哚并喹唑啉二酮杂环结构的有机材料如通式(Ⅰ)所示，可以应用在有机电致发光领域，作为电子传输材料使用。本发明提供的该结构化合物应用于OLED器件中，器件表现具有驱动电压低、发光效率高的优点。
• Photoredox/Nickel Dual Catalysis Enables the Synthesis of Alkyl Cyclopropanes via C(sp³)–C(sp³) Cross Electrophile Coupling of Unactivated Alkyl Electrophiles
  作者：Sayan K. Jana、Mamata Maiti、Purusattam Dey、Biplab Maji

  DOI：10.1021/acs.orglett.1c04268

  日期：2022.2.18

  cyclopropanes via visible light-mediated photoredox/nickel dual catalysis is demonstrated. The challenging intramolecular C(sp3)–C(sp3) cross-electrophile coupling of readily available unactivated 1,3-dialkyl electrophiles was performed under mild conditions that allowed traditionally reactive functional groups to be included. Mechanistic inspection and control experiments revealed the importance of dual catalysis

  展示了通过可见光介导的光氧化还原/镍双重催化轻松合成单、1,1-和 1,2-二取代环丙烷。具有挑战性的分子内 C(sp 3 )–C(sp 3 ) 交叉亲电偶联容易获得的未活化的 1,3-二烷基亲电试剂是在温和条件下进行的，该条件允许包含传统的反应性官能团。机械检查和控制实验揭示了双重催化的重要性，反应通过逐步氧化加成和分子内 S N 2 反应进行。
• 一种通式化合物及有机电致发光的应用
  申请人：欧洛德(武汉)光电科技有限公司

  公开号：CN107312013B

  公开（公告）日：2020-03-31

  一种用于有机电致发光器件的化合物及应用，由如下通式表示：其中，R1和R2相同或者不同，分别独立选自氢、卤素、取代或未取代C1～C10烷基、取代或未取代的C6～C30芳烃基；Ar1至Ar4相同或者不同，分别独立选自氢、卤素、C1～C10烷基、取代或未取代的C6～C30芳烃基、取代或未取代的C2～C30杂芳基。本发明由咔唑结构单元替代有机胺单元，能够提升材料的抗氧化性，易变色等缺陷；所生成的环状多酰胺结构，具有很高的热力学以及化学稳定性，可满足材料在蒸镀过程中不会发生分解，从而影响器件的性能；所采用的1,2,4,5‑四羧酸结构可保证足够的电子亲和势，使材料具有较强的电子注入性能；本发明具有很好的分子间的相互作用效果，能够保证材料具有较高的电子传输性能。