4-Bromo-2-fluoro-6-methoxybenzonitrile

Name: 4-Bromo-2-fluoro-6-methoxybenzonitrile
Brand: ChemScene
Availability: InStock
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CAS No. 457051-15-9
Cat. No. CS-0138546
Purity≥95%
MDL No.MFCD16619400

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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4-Bromo-2-fluoro-6-methoxybenzonitrile|CS-0138546

Structure of 457051-15-9

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General Information

CAS No. 457051-15-9
Cat. No. CS-0138546
Purity ≥95%
MDL No. MFCD16619400
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₅BrFNO
Molecular Weight 230.03
Synonym(s) None
SMILES N#CC1=C(OC)C=C(Br)C=C1F

Description

4-Bromo-2-fluoro-6-methoxybenzonitrile features a trifunctional aromatic core with bromine, fluorine, and methoxy groups positioned ortho to each other, enabling precise C–C coupling and cross-coupling transformations. The nitrile group provides a high-affinity handle for nucleophilic additions and downstream functionalization. This electron-deficient scaffold exhibits excellent stability under standard reaction conditions and facilitates the synthesis of complex heterocycles and bioactive molecules.

Application

4-Bromo-2-fluoro-6-methoxybenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its compatible bromo and nitrile functionalities. The fluorine and methoxy groups provide orthogonal reactivity and modulate electronic properties, enhancing metabolic stability. Its bench-stable nature and straightforward purification facilitate integration into multi-step synthetic sequences for heterocyclic scaffolds and API intermediates.

Synthesis

Route1
- In-stock
  
  123843-67-4
- ~52%
- In-stock
  
  457051-15-9
References
- BAHRENBERG, Gregor; KUEHNERT, Sven; LUCAS, Simon; SCHROEDER, Wolfgang Patent: US2013/281452 A1, 2013 ; Location in patent: Paragraph 0735 ;
Route2
- 124-41-4
- In-stock
  
  123843-67-4
- ~99%
- In-stock
  
  457051-15-9
References
- RVX Therapeutics Inc.; Fairfax, David John; Duffy, Bryan Cordell; Martin, Gregory Scott; Quinn, John Frederick; Liu, Shuang; Wagner, Gregory Steven; Young, Peter Ronald Patent: US2014/142102 A1, 2014 ; Location in patent: Paragraph 0580; 0581 ;

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-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 33.02
LogP 2.46848
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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4-Bromo-2-fluoro-6-methoxybenzonitrile

CAS No. 457051-15-9

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