5-氯-2-氟苯硼酸,频哪醇酯 | 1190129-77-1

• 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: 5-氯-2-氟苯硼酸,频哪醇酯
• 中文别名: 5-氯-2-氟苯基硼酸频哪醇酯
• 英文名称: 2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 英文别名: 5-chloro-2-fluorophenyl-boronic acid pinacol ester
• CAS: 1190129-77-1
• 化学式: C₁₂H₁₅BClFO₂
• 分子量: 256.512
• InChiKey: BFXSWDUFRGWPCA-UHFFFAOYSA-N

物化性质

• 沸点：
  319.0±32.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.78
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 5-Chloro-2-fluorophenylboronic acid, pinacol ester
Synonyms: 2-(5-Chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 5-Chloro-2-fluorophenylboronic acid, pinacol ester
CAS number: 1190129-77-1

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C12H15BClFO2
Molecular weight: 256.5

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen chloride, hydrogen fluoride.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氯-2-氟苯硼酸,频哪醇酯 在 2-双环己基膦-2',6'-二甲氧基联苯 、 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium acetate 、 2-二环己基磷-2,4,6-三异丙基联苯 、 三环己基膦 作用下， 以 1,4-二氧六环 、 水 、 二甲基亚砜 、 甲苯 为溶剂， 反应 38.0h， 生成 4-([1]Benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
  参考文献：
  名称：

  [EN] ORGANIC TRIAZINE CONTAINING MOLECULES, IN PARTICULAR FOR USE IN OPTOELECTRONIC DEVICES
  [FR] MOLÉCULES ORGANIQUES CONTENANT DE LA TRIAZINE DESTINÉES EN PARTICULIER À ÊTRE UTILISÉES DANS DES DISPOSITIFS OPTOÉLECTRONIQUES

  摘要：

  本发明涉及一种有机化合物，特别适用于光电子器件的应用。根据本发明，该有机化合物由以下结构组成：-第一化学基具有I式结构；-两个第二化学基，每个独立具有II式结构，其中第一化学基通过单键连接到两个第二化学基中的每一个；其中T、V从R A和R1组成的群体中选择；W是将第一化学基与两个第二化学基之一连接的单键结合位点，或从R A和R2组成的群体中选择；X是将第一化学基与两个第二化学基之一连接的单键结合位点，或是R2；Y是将第一化学基与两个第二化学基之一连接的单键结合位点，或是R2；RT、RV从CN和R I组成的群体中选择；RW是将第一化学基与两个第二化学基之一连接的单键结合位点，或从CN和R I组成的群体中选择；RX、RY是将第一化学基与两个第二化学基之一连接的单键结合位点，或是RI。

  公开号：

  WO2019038448A1
• 作为产物：
  描述：

  1-氯-4-氟苯 、 频那醇硼烷 在 (1,5-cyclooctadiene)(methoxy)iridium(I) dimer 、 2,2′-bis-4-benzyl-2-oxazoline 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以89%的产率得到5-氯-2-氟苯硼酸,频哪醇酯
  参考文献：
  名称：

  C-H 硼酸化催化剂可区分类似大小的取代基，如氟和氢

  摘要：

  通过修改配体空间和电子分布，可以将 C-H 硼酸化为邻位或间位芳族和杂芳族化合物中的取代基，其中可及 C-H 位点之间的空间差异很小。首次描述了使用 B 2 pin 2或 4,4,5,5-tetramethyl-1,3,2-dioxaborolane (HBpin)对反应之间选择性的显着影响。明智的配体和硼烷组合在底物上提供高度区域选择性的 C-H 硼酸化，而典型的硼酸化方案提供的选择性很差。

  DOI：

  10.1021/acs.orglett.9b02299

文献信息

• [EN] STK4 INHIBITORS FOR TREATMENT OF HEMATOLOGIC MALIGNANCIES<br/>[FR] INHIBITEURS STK4 POUR LE TRAITEMENT DE MALIGNITÉS HÉMATOLOGIQUES
  申请人：DANA FARBER CANCER INST INC

  公开号：WO2016161145A1

  公开（公告）日：2016-10-06

  The application relates to compounds of Formula (I'): which modulate the activity of a kinase (e.g., STK4), a pharmaceutical composition comprising the compound, and a method of treating or preventing a disease or disorder associated with the modulation of a kinase, such as STK4.

  该申请涉及公式（I'）的化合物，该化合物调节激酶（例如STK4）的活性，包括该化合物的药物组合物，以及治疗或预防与激酶调节相关的疾病或紊乱的方法，如STK4。
• Fluorine-controlled C–H borylation of arenes catalyzed by a PSiN-pincer platinum complex
  作者：Jun Takaya、Shisei Ito、Hironori Nomoto、Narumasa Saito、Naohiro Kirai、Nobuharu Iwasawa

  DOI：10.1039/c5cc07263h

  日期：——

  Fluorine-controlled C–H borylation of fluoroarenes catalyzed by a PSiN–platinum complex.

  氟控制的PSiN-铂配合物催化的氟芳烃C-H硼化反应。
• [EN] ORGANIC MOLECULES, IN PARTICULAR FOR USE IN OPTOELECTRONIC DEVICES<br/>[FR] MOLÉCULES ORGANIQUES, DESTINÉES EN PARTICULIER À ÊTRE UTILISÉES DANS DES DISPOSITIFS OPTOÉLECTRONIQUES
  申请人：CYNORA GMBH

  公开号：WO2019101594A1

  公开（公告）日：2019-05-31

  The invention relates to an organic compound, in particular for the application in optoelectronic devices.According to the invention, the organic compound consists of -a first chemical moiety with a structure of formula I, Formula I and -two second chemical moieties, each independently from another with a structure of formula II, Formula II wherein the first chemical moiety is linked to each of the two second chemical moieties via a single bond; wherein T, V is selected from the group consisting of RA and R1; W, X, Y: are the binding site of a single bond linking the first chemical moiety to one of the two second chemical moieties or is selected from the group consisting of RA and R2; RA is 1,3,5-triazinyl substituted with two substituents RTz: (formula), which is bonded to the structure of Formula I via the position marked by the dotted line; RW, RX,RY are the binding site of a single bond linking the first chemical moiety to one of the two second chemical moieties or is RI.

  该发明涉及一种有机化合物，特别适用于光电子器件中的应用。根据该发明，该有机化合物包括一个具有结构为I的第一化学基团，以及两个第二化学基团，每个独立地具有结构为II的化学基团。其中，第一化学基团通过单键与两个第二化学基团相连；其中T、V选自包括RA和R1的一组中；W、X、Y是将第一化学基团与两个第二化学基团之一连接的单键的结合位点，或选自包括RA和R2的一组中；RA是1,3,5-三嗪基取代的两个取代基RTz的结构，通过虚线标记的位置与结构I相结合；RW、RX、RY是将第一化学基团与两个第二化学基团之一连接的单键的结合位点，或是RI。
• ORGANIC MOLECULES FOR OPTOELECTRONIC DEVICES
  申请人：CYNORA GMBH

  公开号：US20200223831A1

  公开（公告）日：2020-07-16

  An organic molecule for use in optoelectronic devices having a structure of formula I wherein X 1 and X 2 are at each occurrence independently selected from the group consisting of CR 21 and N; X 3 and X 4 are at each occurrence independently selected from the group consisting of CR 22 and N; X 5 and X 6 are at each occurrence independently selected from the group consisting of CR 23 and N; R 21 , R 22 , R 23 is at each occurrence independently selected from the group consisting of hydrogen, deuterium, C 1 -C 8 -alkyl, C 2 -C 8 -alkenyl, C 2 -C 8 -alkynyl, C 8 -C 18 -aryl, and C 3 -C 17 -heteroaryl; and at least one variable of X 1 and X 2 is N, at least one variable of X 3 and X 4 is N and at east one variable of X 5 and X 6 is N.

  一种用于光电子器件的有机分子，其结构如公式I所示，其中X1和X2在每次出现时独立地从CR21和N组成的组中选择；X3和X4在每次出现时独立地从CR22和N组成的组中选择；X5和X6在每次出现时独立地从CR23和N组成的组中选择；R21、R22、R23在每次出现时独立地从氢、氘、C1-C8-烷基、C2-C8-烯基、C2-C8-炔基、C8-C18-芳基和C3-C17-杂环芳基组成的组中选择；并且X1和X2中至少一个变量为N，X3和X4中至少一个变量为N，X5和X6中至少一个变量为N。
• ORGANIC MOLECULES FOR USE IN OPTOELECTRONIC DEVICES
  申请人：Cynora GmbH

  公开号：US20190181359A1

  公开（公告）日：2019-06-13

  The invention relates to an organic molecule, in particular for use in organic optoelectronic devices. According to the invention, the organic molecule has one first chemical moiety with a structure of formula I, and one second chemical moiety with a structure of formula II, wherein the first chemical moiety is linked to the second chemical moiety via a single bond.

  本发明涉及一种有机分子，特别是用于有机光电器件。根据本发明，该有机分子具有一个具有式I结构的第一化学基团和一个具有式II结构的第二化学基团，其中第一化学基团通过单键与第二化学基团连接。