2-甲基亚磺酰苯基硼酸 | 850567-97-4

• 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: 2-甲基亚磺酰苯基硼酸
• 中文别名: 2-(甲基亚磺酰基)苯硼酸
• 英文名称: (2-(methylsulfinyl)phenyl)boronic acid
• 英文别名: (2-methylsulfinylphenyl)boronic acid
• CAS: 850567-97-4
• 化学式: C₇H₉BO₃S
• mdl: MFCD03095261
• 分子量: 184.024
• InChiKey: PHORKVSBWZGTEX-UHFFFAOYSA-N

物化性质

• 熔点：
  118-122°C
• 沸点：
  440.5±47.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.22
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  76.7
• 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
• 危险类别码：
  R36/37/38
• 安全说明：
  S26,S36/37/39

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Methylsulfinylphenylboronic 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.
2-Methylsulfinylphenylboronic acid
Ingredient name:
CAS number: 850567-97-4

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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: C7H9BO3S
Molecular weight: 184.0

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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, sulfur 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-甲基亚磺酰苯基硼酸 在 四(三苯基膦)钯 、 硫酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 14.0h， 生成 1,2,3,4-tetraphenyldibenzo[b,d]thiophene
  参考文献：
  名称：

  유기 화합물 및 이를 포함하는 유기 전계 발광 소자

  摘要：

  这项发明涉及一种有着优异的载体运输能力、发光能力和热稳定性的新化合物，将其包含在一个或多个有机层中，以提高有机电致发光器件的发光效率、驱动电压、寿命等特性。

  公开号：

  KR20220082171A
• 作为产物：
  描述：

  2-甲硫基苯硼酸 在 (hydrotris(3,5-diphenyl-pyrazol-1-yl)borate)Fe(II)(benzilate) 、 氧气 作用下， 以 苯 为溶剂， 反应 0.33h， 以70%的产率得到2-羟基茴香硫醚
  参考文献：
  名称：

  非血红素铁（II）配合物氧化有机硼酸：模仿硼酸单加氧酶活性。

  摘要：

  酚类化合物是土壤中芳香族化合物在细菌中生物降解的重要中间体。一节杆菌。通过使用双氧将不同的取代苯基硼酸转化为相应的酚，已证明该菌株显示出硼酸单加氧酶活性。虽然已经报道了许多方法可以裂解有机硼酸的C–B键，但是没有报道使用双氧作为氧化剂的仿生铁配合物表现出这种活性。在这个方向上，我们研究了亲核性铁氧氧化剂的反应性，该亲和性氧化剂是由铁（II）-苯甲酸酯络合物[（Tp Ph2）Fe II（苯甲酸酯）]（Tp Ph2＝对有机硼酸的氢三（3，5-二苯基-吡唑-1-基）硼酸酯。通过引入来自双氧的一个氧原子，氧化剂将不同的芳基/烷基硼酸转化为相应的氧化产物。该方法代表了用双氧作为末端氧化剂氧化硼酸的有效方案。

  DOI：

  10.1021/acs.inorgchem.5b01198

文献信息

• [EN] COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE<br/>[FR] COMPOSÉS UTILES EN TANT QU'INHIBITEURS DE L'ATR KINASE
  申请人：VERTEX PHARMA

  公开号：WO2011143399A1

  公开（公告）日：2011-11-17

  The present invention relates to pyrazine and pyridine compounds useful as inhibitors of ATR protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising the compounds of this invention; methods of treating various diseases, disorders, and conditions using the compounds of this invention; processes for preparing the compounds of this invention; intermediates for the preparation of the compounds of this invention; and methods of using the compounds in in vitro applications, such as the study of kinases in biological and pathological phenomena; the study of intracellular signal transduction pathways mediated by such kinases; and the comparative evaluation of new kinase inhibitors. The compounds of this invention have formula (I): wherein the variables are as defined herein.

  本发明涉及用作ATR蛋白激酶抑制剂的吡嗪和吡啶化合物。该发明还涉及包括本发明化合物的药学上可接受的组合物；使用本发明化合物治疗各种疾病、紊乱和症状的方法；制备本发明化合物的方法；制备本发明化合物的中间体；以及在体外应用中使用化合物的方法，例如在生物和病理现象中研究激酶、介导这些激酶的细胞内信号传导途径的研究，以及新激酶抑制剂的比较评估。本发明的化合物具有式(I)：其中变量如本文所定义。
• [EN] MACROCYCLIC MCL-1 INHIBITORS AND METHODS OF USE<br/>[FR] INHIBITEURS DE MCL-1 MACROCYCLIQUE ET PROCÉDÉS D'UTILISATION
  申请人：ABBVIE INC

  公开号：WO2019035927A1

  公开（公告）日：2019-02-21

  The present disclosure provides for compounds of Formula (I) wherein A2, A3, A4, A6, A7, A8, A15, RA, R5, R9, R10A, R10B, R11, R12, R13, R14, R16, W, X, and Y have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions, including cancer. Also provided are pharmaceutical compositions comprising compounds of Formula (I).

  本公开提供了Formula (I)中A2、A3、A4、A6、A7、A8、A15、RA、R5、R9、R10A、R10B、R11、R12、R13、R14、R16、W、X和Y的化合物，这些化合物的任何值均在规范中定义，并且其药学上可接受的盐，可用作治疗疾病和病况，包括癌症的药物。还提供了包含Formula (I)中化合物的药物组合物。
• 화합물 및 이를 이용한 유기전기소자
  申请人：DUK SAN NEOLUX CO., LTD. 덕산네오룩스 주식회사(120150011099) Corp. No ▼ 161511-0176036BRN ▼312-86-74729

  公开号：KR20200145983A

  公开（公告）日：2020-12-31

  본 발명의 실시예들은 높은 발광효율, 낮은 구동전압, 고내열성, 색순도, 또는 수명을 향상시킬 수 있는 유기전기소자용 화합물 및 이를 이용한 유기전기소자에 관한 것이다.

  本发明的实施例涉及有机电子元件用化合物，以及利用这些化合物可以提高发光效率、降低驱动电压、提高耐热性、色纯度或延长寿命的有机电子元件。
• 一种有机电致发光材料及其器件
  申请人：武汉尚赛光电科技有限公司

  公开号：CN113321659B

  公开（公告）日：2023-04-18

  本发明涉及光电材料应用科技领域，公开了一种有机电致发光材料及其器件。本发明化合物核心结构含缺电子性的吡嗪，通过对吡嗪两侧并入供电子性的芳环，化合物核心结构电子云密度增加，共轭扩大，化合物可以获得较高的荧光量子效率及较强的刚性，通过对核心结构侧边键接电子传输型基团或空穴传输型基团，化合物可以实现较好的激子分散及能量传播，有效解决了目前蓝光发光材料发光效率、发光颜色、寿命等方面的缺陷，从而使得OLED器件在驱动电压、电流效率、寿命等方面具有优良的综合性能，作为发光材料在蓝光器件中具有显著的应用价值。
• 유기 발광 화합물 및 이를 이용한 유기 전계 발광 소자
  申请人：Solus Advanced Materials co., Ltd. 솔루스첨단소재 주식회사(120190660630) Corp. No ▼ 214911-0058927BRN ▼668-81-01406

  公开号：KR20160075246A

  公开（公告）日：2016-06-29

  본 발명은 발광능이 우수한 신규의 화합물 및 이를 하나 이상의 유기물층에 포함함으로써 발광효율, 구동 전압, 수명 등의 특성이 향상된 유기 전계 발광 소자에 관한 것이다.

  本发明涉及一种具有优异发光性能的新型化合物，并将其包含在一个或多个有机层中，以提高有机电致发光器件的发光效率、驱动电压、寿命等特性。