3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Name: 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
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CAS No. 935685-88-4
Cat. No. CS-B1232
Purity≥98%
MDL No.MFCD11521351

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3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile|CS-B1232

Structure of 935685-88-4

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General Information

CAS No. 935685-88-4
Cat. No. CS-B1232
Purity ≥98%
MDL No. MFCD11521351
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₅BFNO₂
Molecular Weight 247.07
Synonym(s) 2-(3-Cyano-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Fluoro-5-cyanophenylboronic acid pinacol ester
SMILES N#CC1=CC(B2OC(C)(C)C(C)(C)O2)=CC(F)=C1

Description

3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile features a boronate ester group flanked by electron-withdrawing fluorine and nitrile functionalities, enabling robust coupling in Suzuki-Miyaura reactions. This bench-stable reagent integrates seamlessly into complex molecular architectures under mild conditions.

Application

3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile serves as a versatile boronate building block in Suzuki-Miyaura cross-coupling reactions. The tetramethylboronate group enables efficient coupling with aryl and heteroaryl halides under mild conditions, while the fluorinated benzene core provides metabolic stability and favorable electronic properties. The nitrile functionality offers additional handle for downstream transformations. Bench-stable and readily purified by flash chromatography, it facilitates rapid assembly of complex biaryl scaffolds common in medicinal chemistry and materials science.

Synthesis

Route1
- In-stock
  
  73183-34-3
- In-stock
  
  179898-34-1
- ~94%
- In-stock
  
  935685-88-4
References
- AiCuris GmbH and Co. KG; Thede, Kai; Greschat, Susanne; Gericke, Kersten Matthias; Wildum, Steffen; Paulsen, Daniela Patent: US2013/45999 A1, 2013 ; Location in patent: Paragraph 0224; 0225; 0226; 0227 ;

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H312-H319
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P363-P501

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Computational Chemistry Data

TPSA 42.25
LogP 1.99658
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Boronic Acid And Its Ester

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

CAS No. 935685-88-4

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