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

Name: 5-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
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CAS No. 461451-63-8
Cat. No. CS-0089463
Purity≥97%
MDL No.MFCD09260444

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5-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile|CS-0089463

Structure of 461451-63-8

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General Information

CAS No. 461451-63-8
Cat. No. CS-0089463
Purity ≥97%
MDL No. MFCD09260444
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₅BFNO₂
Molecular Weight 247.07
Synonym(s) 5-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILES N#CC1=CC(F)=CC=C1B2OC(C)(C)C(C)(C)O2

Description

5-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile delivers a fluorinated aryl boronate moiety paired with a nitrile handle, enabling efficient Suzuki-Miyaura coupling under standard conditions. The tetramethylborolane group ensures high stability and moisture tolerance, while the para-fluorine facilitates downstream functionalization. This bench-stable reagent integrates seamlessly into complex molecule assembly workflows.

Application

5-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile serves as a versatile boronate building block for Suzuki-Miyaura cross-coupling reactions. The nitrile group provides a handle for downstream functionalization, while the tetramethyl-substituted dioxaborolane enhances stability and shelf life. It reacts reliably with aryl halides and pseudohalides under standard catalytic conditions, enabling efficient construction of biaryl and heteroaryl scaffolds in medicinal chemistry and materials science applications.

Synthesis

Route1
- In-stock
  
  73183-34-3
- In-stock
  
  57381-39-2
- ~98%
- In-stock
  
  461451-63-8
References
- WO2003/99816 A1, ; Page 68-69 ; WO 03/099816 A1
Route2
- In-stock
  
  57381-39-2
- ~%
- In-stock
  
  461451-63-8
References
- US2004/132767 A1, ; Page 12 ; US 20040132767 A1

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-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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

CAS No. 461451-63-8

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