2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Name: 2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
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CAS No. 765916-91-4
Cat. No. CS-0084679
Purity≥97%
MDL No.MFCD09878541

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2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile|CS-0084679

Structure of 765916-91-4

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General Information

CAS No. 765916-91-4
Cat. No. CS-0084679
Purity ≥97%
MDL No. MFCD09878541
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₅BFNO₂
Molecular Weight 247.07
Synonym(s) 2-Cyano-3-fluorophenylboronic acid pinacol ester
SMILES N#CC1=C(B2OC(C)(C)C(C)(C)O2)C=CC=C1F

Description

2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile delivers a fluorinated aryl boronate moiety with enhanced stability and compatibility in Suzuki-Miyaura coupling reactions. The tetramethyl-substituted dioxaborolane group ensures excellent shelf life and moisture tolerance, while the para-fluoro and nitrile functionalities enable precise electronic tuning in complex molecule assembly. This reagent integrates seamlessly into late-stage functionalization workflows.

Application

2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile serves as a versatile boronate ester building block in Suzuki-Miyaura cross-coupling reactions. The nitrile and fluorine substituents provide orthogonal functionalization handles and enhanced metabolic stability, while the tetramethyl-substituted dioxaborolane offers excellent bench stability and compatibility with diverse reaction conditions. This compound enables efficient construction of biaryl scaffolds common in medicinal chemistry and materials science.

Synthesis

Route1
- In-stock
  
  79544-27-7
- In-stock
  
  73183-34-3
- ~40%
- In-stock
  
  765916-91-4
References
- Nasveschuk, Christopher G.; Gagnon, Alexandre; Garapaty-Rao, Shivani; Balasubramanian, Srividya; Campbell, Robert; Lee, Christina; Zhao, Feng; Bergeron, Louise; Cummings, Richard; Trojer, Patrick; Audia, James E.; Albrecht, Brian K.; Harmange, Jean-Christophe P. ACS Medicinal Chemistry Letters, 2014 , vol. 5, # 4 p. 378 - 383

Safety Information

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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

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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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2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

CAS No. 765916-91-4

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