2-甲基-5-氰基苯硼酸 | 867333-43-5

• 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-5-氰基苯硼酸
• 中文别名: (5-氰基-2-甲基苯基)硼酸
• 英文名称: 5-cyano-2-methylphenylboronic acid
• 英文别名: (5-Cyano-2-methylphenyl)boronic acid
• CAS: 867333-43-5
• 化学式: C₈H₈BNO₂
• mdl: MFCD17015778
• 分子量: 160.968
• InChiKey: IPDZHWUWADJUMR-UHFFFAOYSA-N

物化性质

• 沸点：
  373.4±52.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.92
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  64.2
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温下，应保存于惰性气体中。

SDS

Material Safety Data Sheet

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

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Cyano-2-methylphenylboronic acid
CAS number: 867333-43-5

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

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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.
Store in closed vessels.
Storage:

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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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H8BNO2
Molecular weight: 161.0

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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：

  2-甲基-5-氰基苯硼酸 在 偶氮二异丁腈 N-溴代丁二酰亚胺(NBS) 作用下， 以 四氯化碳 、 甲苯 为溶剂， 反应 18.5h， 生成 4-(bromomethyl)-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
  参考文献：
  名称：

  A Colorimetric Sensing Ensemble for Heparin

  摘要：

  A receptor possessing ammoniums and a novel amino acid with a boronic acid side chain was designed and synthesized. The receptor shows good affinity and selectivity for heparin over similar polysaccharides possessing lower anionic charge density. The affinity for heparin is similar to that for a heparin disaccharide, indicating that disaccharidic units are the likely sites for binding to the receptor. The receptor has a potential use for creating a colorimetric assay for heparin.

  DOI：

  10.1021/ja020505k
• 作为产物：
  描述：

  硼酸三甲酯 、 3-溴-4-甲基苯甲腈 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 22.0h， 以53%的产率得到2-甲基-5-氰基苯硼酸
  参考文献：
  名称：

  [EN] IRIDIUM COMPLEX, LIGHT-EMITTING ELEMENT, DISPLAY DEVICE, ELECTRONIC DEVICE, AND LIGHTING DEVICE
  [FR] COMPLEXE D'IRIDIUM, ÉLÉMENT ÉLECTROLUMINESCENT, DISPOSITIF D'AFFICHAGE, DISPOSITIF ÉLECTRONIQUE ET DISPOSITIF D'ÉCLAIRAGE

  摘要：

  提供的是具有高发光效率的发光元件。该发光元件包括第一有机化合物、第二有机化合物和客体材料。第一有机化合物的LUMO能级低于第二有机化合物，第一有机化合物的HOMO能级低于第二有机化合物。客体材料的LUMO能级高于第一有机化合物，客体材料的HOMO能级低于第二有机化合物。客体材料具有将三重激发能量转化为光发射的功能。第一有机化合物和第二有机化合物形成一个激基复合物。

  公开号：

  WO2016203350A1

文献信息

• Organometallic complex, light-emitting element, light-emitting device, electronic device, and lighting device
  申请人：Semiconductor Energy Laboratory Co., Ltd.

  公开号：US09960371B2

  公开（公告）日：2018-05-01

  A novel organometallic complex having high heat resistance is provided. The organometallic complex, which includes a structure represented by General Formula (G1), includes iridium and a ligand. The ligand has a pyrazine skeleton. Iridium is bonded to nitrogen at the 1-position of the pyrazine skeleton. A phenyl group that has an alkyl group as a substituent is bonded at each of the 2- and 3-positions of the pyrazine skeleton, and a phenyl group that has a cyano group as a substituent is bonded at the 5-position of the pyrazine skeleton. The ortho position of the phenyl group bonded at the 2-position of the pyrazine skeleton is bonded to iridium. In the formula, each of A1 to A4 independently represents a substituted or unsubstituted alkyl group having 1 to 6 carbon atoms. Each of R1 to R6 independently represents any of hydrogen, a substituted or unsubstituted alkyl group having 1 to 6 carbon atoms, a substituted or unsubstituted aryl group having 6 to 13 carbon atoms, and a substituted or unsubstituted heteroaryl group having 3 to 12 carbon atoms. Each of R7 to R11 independently represents any of hydrogen, a substituted or unsubstituted alkyl group having 1 to 6 carbon atoms, a substituted or unsubstituted aryl group having 6 to 13 carbon atoms, a substituted or unsubstituted heteroaryl group having 3 to 12 carbon atoms, and a cyano group. At least one of R7 to R11 represents a cyano group.

  提供了一种具有高耐热性的新型有机金属配合物。该有机金属配合物包括由通用式（G1）表示的结构，其中包括铱和配体。配体具有吡啶骨架。铱与吡啶骨架的1位氮原子形成键合。在吡啶骨架的2位和3位分别与一个具有烷基取代基的苯基键合，而在吡啶骨架的5位与一个具有氰基取代基的苯基键合。在吡啶骨架的2位苯基的邻位与铱形成键合。在该式中，A1至A4中的每一个独立表示具有1至6个碳原子的取代或未取代的烷基。R1至R6中的每一个独立表示氢、具有1至6个碳原子的取代或未取代的烷基、具有6至13个碳原子的取代或未取代的芳基，以及具有3至12个碳原子的取代或未取代的杂环芳基。R7至R11中的每一个独立表示氢、具有1至6个碳原子的取代或未取代的烷基、具有6至13个碳原子的取代或未取代的芳基、具有3至12个碳原子的取代或未取代的杂环芳基，以及氰基。R7至R11中至少有一个表示氰基。
• SUBSTITUTED PHENYLALANINE DERIVATIVES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160237067A1

  公开（公告）日：2016-08-18

  The invention relates to substituted phenylalanine derivatives and to processes for preparation thereof, and to the use thereof for production of medicaments for treatment and/or prophylaxis of diseases, especially of cardiovascular disorders and/or severe perioperative blood loss.

  这项发明涉及替代苯丙氨酸衍生物及其制备过程，以及将其用于生产治疗和/或预防疾病的药物，特别是心血管疾病和/或严重围手术期失血的药物。
• ORGANIC COMPOUND, ORGANIC LIGHT-EMITTING ELEMENT, DISPLAY APPARATUS, IMAGE PICKUP APPARATUS, LIGHTING APPARATUS, AND MOVING OBJECT
  申请人：CANON KABUSHIKI KAISHA

  公开号：US20210101864A1

  公开（公告）日：2021-04-08

  An organic compound represented by formula (1). In the formula (1), R 1 to R 18 are each independently selected from the group consisting of a hydrogen atom and a substituent. At least one of R 1 to R 18 represents a substituent. The substituent is an aryl group having at least one cyano group or a heterocyclic group having at least one cyano group.

  由式（1）表示的有机化合物。在式（1）中，R1到R18分别独立地选自氢原子和取代基的群。至少有一个R1到R18代表一个取代基。该取代基是具有至少一个氰基的芳基或具有至少一个氰基的杂环基。
• Inhibitors Of Beta-Secretase
  申请人：Dillard Lawrence W.

  公开号：US20110218192A1

  公开（公告）日：2011-09-08

  The present invention is directed to a compound represented by the following structural formula: or a pharmaceutically acceptable salt thereof. Pharmaceutical composition comprising a compound represented by Structural Formula (I) and method of use of these compound for inhibiting BACE activity in a subject in need of such treatment are also described.

  本发明涉及以下结构式所表示的化合物或其药学上可接受的盐。还描述了包含由结构式（I）所表示的化合物的药物组合物和使用这些化合物抑制需要此类治疗的受体中的BACE活性的方法。
• INHIBITORS OF BETA-SECRETASE
  申请人：Dillard Lawrence W.

  公开号：US20130317014A1

  公开（公告）日：2013-11-28

  The present invention is directed to a compound represented by the following structural formula: or a pharmaceutically acceptable salt thereof. Pharmaceutical composition comprising a compound represented by Structural Formula (I) and method of use of these compound for inhibiting BACE activity in a subject in need of such treatment are also described.

  本发明涉及以下结构式所代表的化合物：或其药学上可接受的盐。还描述了包括结构式（I）所代表的化合物的药物组合物以及使用这些化合物抑制需要此类治疗的受体中的BACE活性的方法。