863868-37-5 (2,6-二氟苯硼酸频哪醇酯,2,6-Difluorophenylboronic acid, pinacol ester)

快速询单

结构式：

2,6-二氟苯硼酸频哪醇酯MOL文件

CAS号：

863868-37-5

中文名称：

2,6-二氟苯硼酸频哪醇酯

英文名称：

2,6-Difluorophenylboronic acid, pinacol ester

分子式：

C₁₂H₁₅BF₂O₂

分子量：

240.054110765457

2,6-二氟苯硼酸频哪醇酯(863868-37-5)名称与标识符

名称

中文别名：

1,3-二氟苯-2-硼酸频哪醇酯;2,6-二氟苯基硼酸频哪醇酯;2,6-二氟苯硼酸频那醇酯;2,6-二氟苯硼酸频呐醇酯;2,6-二氟苯硼酸频哪醇酯;

英文别名：

2-(2,6-Difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,3,2-Dioxaborolane,2-(2,6-difluorophenyl)-4,4,5,5-tetramethyl-;2,6-DIFLUOROBENZENEBORONIC ACID, PINACOL ESTER;2,6-Difluorophenylboronic Acid Pinacol Ester;2,6-DifluoroBenzeneBoronicacid,pinacolester;2,6-Difluorophenylboronic acid, pinacol ester;1,3,2-DIOXABOROLANE, 2-(2,6-DIFLUOROPHENYL)-4,4,5,5-TETRAMETHYL-;ADHKLRLGCVHQCG-UHFFFAOYSA-N;SBB099198;MB07695;BC001573;2,6-DifluorophenylboronicAcidPinacolEste;2-(2,6-Difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (ACI);GS-5861;DTXSID20660307;2-(2,6-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-di oxaborolane;2,6-Difluorophenylboronic acid,pinacol ester;CS-W000986;2 pound not6-Difluorophenylboronic Acid Pinacol Ester;863868-37-5;MFCD09801043;AKOS016001417;SCHEMBL15026275;SY023539;(2,6-DIFLUOROPHENYL)BORONIC ACID PINACOL ESTER;EN300-316806;

标识符

MDL：

MFCD09801043

InChIKey：

ADHKLRLGCVHQCG-UHFFFAOYSA-N

Inchi：

1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15/h5-7H,1-4H3

SMILES：

FC1C(B2OC(C)(C)C(C)(C)O2)=C(F)C=CC=1

2,6-二氟苯硼酸频哪醇酯(863868-37-5)物化性质

实验特性

LogP : 2.26400
PSA : 18.46000
折射率 : 1.468
沸点 : 281.7±30.0°C at 760 mmHg
闪点 : 124.2°C
密度 : 1.11

计算特性

精确分子量 : 240.11300
氢键供体数量 : 0
氢键受体数量 : 4
可旋转化学键数量 : 1
同位素质量 : 240.113
重原子数量 : 17
复杂度 : 270
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
拓扑分子极性表面积 : 18.5

2,6-二氟苯硼酸频哪醇酯(863868-37-5)安全信息

2,6-二氟苯硼酸频哪醇酯(863868-37-5)海关数据

海关编码：

2934999090

海关数据：

中国海关编码：

2934999090

概述：

2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途

Summary：

2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

2,6-二氟苯硼酸频哪醇酯(863868-37-5)推荐厂家更多厂家(27)

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上海腾准生物科技有限公司	19821570922 021-34053661	张经理	3003871136	询单
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南通众合化工新材料有限公司	18762756250 0513-55074056	胡经理	2369399482	询单
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铼博（上海）生化科技有限公司	13311756052 021-60536361 13311756052 13311756131	张经理	2851717387	询单

2,6-二氟苯硼酸频哪醇酯(863868-37-5)合成路线

合成路线：1 步

_88%

反应条件：

1.1 Catalysts: Sodium triethylborohydride , 2094503-97-4 Solvents: Tetrahydrofuran ; 2 min, rt
1.2 Reagents: Cyclohexene ; 24 h, 100 °C

参考文献：

Cobalt-Catalyzed Regioselective Borylation of Arenes: N-Heterocyclic Silylene as an Electron Donor in the Metal-Mediated Activation of C-H Bonds

Ren, Hailong; et al, Chemistry - A European Journal, 2017, 23(24), 5663-5667

合成路线：1 步

_64%

反应条件：

1.1 Reagents: Butyllithium Catalysts: (SP-4-3)-Chloro[[2-(dicyclohexylphosphino-κP)phenyl][2-[(dimethylamino-κN)methyl… Solvents: Mesitylene , Hexane ; rt; 4 h, 150 °C

参考文献：

Fluorine-controlled C-H borylation of arenes catalyzed by a PSiN-pincer platinum complex

Takaya, Jun; et al, Chemical Communications (Cambridge, 2015, 51(100), 17662-17665

合成路线：1 步

_50%

反应条件：

1.1 Catalysts: [1,3-Bis(η2-ethenyl)-1,1,3,3-tetramethyldisiloxane](1,3-dicyclohexyl-1,3-dihydro… Solvents: 1,3-Difluorobenzene ; 20 h, 80 °C

参考文献：

C-H Functionalization at Sterically Congested Positions by the Platinum-Catalyzed Borylation of Arenes

Furukawa, Takayuki; et al, Journal of the American Chemical Society, 2015, 137(38), 12211-12214

合成路线：1 步

_44%

反应条件：

1.1 Reagents: Cyclohexene Catalysts: (SP-4-1)-[1,1′-(9,9-Dimethyl-9H-xanthene-4,5-diyl-κO)bis[1,1-bis(1-methylethyl)p… ; 24 h, 110 °C

参考文献：

POP-Rhodium-promoted C-H and B-H bond activation and C-B bond formation

Esteruelas, Miguel A.; et al, Organometallics, 2015, 34(10), 1911-1924

合成路线：1 步

_44%

反应条件：

1.1 Catalysts: Iridium(1+), [(1,2,5,6-η)-1,5-cyclooctadiene][1,3-propanediylbis(3-methyl-1H-imi… Solvents: 1,3-Difluorobenzene ; 30 min, 180 °C

参考文献：

Iridium complexes of N-heterocyclic carbenes in C-H borylation using energy efficient microwave technology: influence of structure, ligand donor strength and counter ion on catalytic activity

Rentzsch, Christoph F.; et al, Green Chemistry, 2009, 11(10), 1610-1617

合成路线：1 步

_37%

反应条件：

1.1 Catalysts: 2489284-98-0 Solvents: Cyclohexene ; 18 h, 110 °C

参考文献：

Direct C-H Borylation of Arenes Catalyzed by Saturated Hydride-Boryl-Iridium-POP Complexes: Kinetic Analysis of the Elemental Steps

Esteruelas, Miguel A. ; et al, Chemistry - A European Journal, 2020, 26(55), 12632-12644

合成路线：1 步

73183-34-3

38361-37-4

_92%

863868-37-5

反应条件：

1.1 Catalysts: Bis(dibenzylideneacetone)palladium , 2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl Solvents: Toluene ; 18 h, 105 °C

参考文献：

Base-Free Pd-Catalyzed C-Cl Borylation of Fluorinated Aryl Chlorides

Budiman, Yudha P. ; et al, Chemistry - A European Journal, 2021, 27(11), 3869-3874

合成路线：1 步

73183-34-3

64248-56-2

_72%

863868-37-5

反应条件：

1.1 Reagents: Potassium acetate Catalysts: Tricyclohexylphosphine , Tris(dibenzylideneacetone)dipalladium Solvents: 1,4-Dioxane ; rt; 12 h, 80 °C

参考文献：

Sterically Directed Functionalization of Aromatic C-H Bonds: Selective Borylation Ortho to Cyano Groups in Arenes and Heterocycles

Chotana, Ghayoor A.; et al, Journal of the American Chemical Society, 2005, 127(30), 10539-10544

合成路线：1 步

372-18-9

61676-62-8

_67%

863868-37-5

反应条件：

1.1 Reagents: Diisopropylamine , N,N,N′,N′-Tetramethylethylenediamine Solvents: Tetrahydrofuran ; 10 min, rt → -78 °C
1.2 Reagents: Butyllithium ; 1.5 h, -78 °C
1.3 30 min, -78 °C; -78 °C → rt; 12 h, rt
1.4 Reagents: Ammonium chloride Solvents: Water

参考文献：

Transition Metal-Free Synthesis of Pinacol Arylboronate: Regioselective Boronation of 1,3-Disubstituted Benzenes

Wang, Yan; et al, Australian Journal of Chemistry, 2014, 67(4), 675-678

合成路线：1 步

372-18-9

73183-34-3

_43%

863868-37-5

反应条件：

参考文献：

Transition Metal-Free Synthesis of Pinacol Arylboronate: Regioselective Boronation of 1,3-Disubstituted Benzenes

Wang, Yan; et al, Australian Journal of Chemistry, 2014, 67(4), 675-678

合成路线：1 步

372-18-9

1262977-13-8

_5%

863868-37-5

反应条件：

1.1 Reagents: Diisopropylamine , N,N,N′,N′-Tetramethylethylenediamine Solvents: Tetrahydrofuran ; 10 min, rt → -78 °C
1.2 Reagents: Butyllithium ; 1.5 h, -78 °C
1.3 30 min, -78 °C; -78 °C → rt; 24 h, rt
1.4 Reagents: Ammonium chloride Solvents: Water

参考文献：

Transition Metal-Free Synthesis of Pinacol Arylboronate: Regioselective Boronation of 1,3-Disubstituted Benzenes

Wang, Yan; et al, Australian Journal of Chemistry, 2014, 67(4), 675-678

合成路线：1 步

372-18-9

301181-44-2

_5%

863868-37-5

反应条件：

1.1 Reagents: Diisopropylamine , N,N,N′,N′-Tetramethylethylenediamine Solvents: Tetrahydrofuran ; 10 min, rt → -78 °C
1.2 Reagents: Butyllithium ; 1.5 h, -78 °C
1.3 30 min, -78 °C; -78 °C → rt; 24 h, rt
1.4 Reagents: Ammonium chloride Solvents: Water

参考文献：

Transition Metal-Free Synthesis of Pinacol Arylboronate: Regioselective Boronation of 1,3-Disubstituted Benzenes

Wang, Yan; et al, Australian Journal of Chemistry, 2014, 67(4), 675-678

合成路线：1 步

_98%

反应条件：

1.1 Catalysts: (SP-4-2)-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)tris(triethylphosphine)rho… Solvents: Cyclohexane ; rt → 50 °C; 24 h, 50 °C

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：1 步

_50%

反应条件：

1.1 Catalysts: [1,3-Bis(η2-ethenyl)-1,1,3,3-tetramethyldisiloxane](1,3-dicyclohexyl-1,3-dihydro… ; 20 h, 60 °C

参考文献：

C-H borylation by platinum catalysis

Furukawa, Takayuki; et al, Bulletin of the Chemical Society of Japan, 2017, 90(3), 332-342

合成路线：1 步

_15%

反应条件：

1.1 Reagents: Butyllithium Catalysts: (SP-4-3)-[[2-[Bis(1-methylethyl)phosphino-κP]phenyl][2-[(dimethylamino-κN)methyl… Solvents: Mesitylene , Hexane ; rt; 4 h, 150 °C

参考文献：

Fluorine-controlled C-H borylation of arenes catalyzed by a PSiN-pincer platinum complex

Takaya, Jun; et al, Chemical Communications (Cambridge, 2015, 51(100), 17662-17665

合成路线：1 步

反应条件：

1.1 Solvents: Hexamethyldisilane ; 5 d, rt

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：2 步

反应条件：

1.1 Solvents: Cyclohexane ; 1 d, rt
2.1 Solvents: Hexamethyldisilane ; 5 d, rt

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：2 步

反应条件：

1.1 Solvents: Cyclohexane ; 1 d, rt
2.1 Catalysts: (SP-4-2)-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)tris(triethylphosphine)rho… Solvents: Cyclohexane ; rt → 50 °C; 24 h, 50 °C

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：2 步

反应条件：

1.1 Solvents: Cyclohexane ; 4 d, 50 °C
2.1 Solvents: Hexamethyldisilane ; 5 d, rt

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：3 步

反应条件：

1.1 Solvents: Cyclohexane ; 1 d, rt
2.1 Solvents: Cyclohexane ; 4 d, 50 °C
3.1 Solvents: Hexamethyldisilane ; 5 d, rt

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：3 步

反应条件：

1.1 Solvents: Cyclohexane ; 1 d, rt
2.1 Solvents: Cyclohexane ; 1 d, rt
3.1 Catalysts: (SP-4-2)-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)tris(triethylphosphine)rho… Solvents: Cyclohexane ; rt → 50 °C; 24 h, 50 °C

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：3 步

反应条件：

1.1 Solvents: Cyclohexane ; 3 h, rt
2.1 Solvents: Cyclohexane ; 4 d, 50 °C
3.1 Solvents: Hexamethyldisilane ; 5 d, rt

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：3 步

反应条件：

1.1 Solvents: Cyclohexane ; 3 h, rt
2.1 Solvents: Cyclohexane ; 1 d, rt
3.1 Catalysts: (SP-4-2)-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)tris(triethylphosphine)rho… Solvents: Cyclohexane ; rt → 50 °C; 24 h, 50 °C

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：3 步

反应条件：

1.1 Solvents: Cyclohexane ; 5 d, rt
2.1 Solvents: Cyclohexane ; 1 d, rt
3.1 Solvents: Hexamethyldisilane ; 5 d, rt

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：3 步

反应条件：

1.1 Solvents: Cyclohexane ; 1 d, rt
2.1 Solvents: Cyclohexane ; 4 d, 50 °C
3.1 Solvents: Hexamethyldisilane ; 5 d, rt

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

合成路线：3 步

反应条件：

1.1 Solvents: Cyclohexane ; 10 d, rt
2.1 Solvents: Cyclohexane ; 1 d, rt
3.1 Solvents: Hexamethyldisilane ; 5 d, rt

参考文献：

C-H and C-F Bond Activations at a Rhodium(I) Boryl Complex: Reaction Steps for the Catalytic Borylation of Fluorinated Aromatics

Kallaene, Sabrina I.; et al, Organometallics, 2015, 34(7), 1156-1169

2,6-二氟苯硼酸频哪醇酯(863868-37-5) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: 2,6-Di?uorophenylboronic acid, pinacol ester
Synonyms: 2-(2,6-Di?uorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Section 2. Hazards identi?cation
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 2,6-Di?uorophenylboronic acid, pinacol ester
CAS number: 863868-37-5

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
    ?ushing of the eyes by separating the eyelids with ?ngers. 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 ?ghting measures
    In the event of a ?re 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 quali?ed
    in the handling and use of potentially hazardous chemicals, who should take into account the ?re,
    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 speci?ed
    Boiling point:        No data
    No data
    Melting point:
    Flash point:        No data
    Density:        No data
    Molecular formula:        C12H15BF2O2
    Molecular weight:        240.1

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ?ames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, hydrogen ?uoride.

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