5-Bromo-2,3-difluorobenzonitrile

Name: 5-Bromo-2,3-difluorobenzonitrile
Brand: ChemScene
Availability: InStock
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CAS No. 1105665-42-6
Cat. No. CS-0187110
Purity≥97%
MDL No.None

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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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5-Bromo-2,3-difluorobenzonitrile|CS-0187110

Structure of 1105665-42-6

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General Information

CAS No. 1105665-42-6
Cat. No. CS-0187110
Purity ≥97%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₂BrF₂N
Molecular Weight 218.00
Synonym(s) Benzonitrile, 5-broMo-2,3-difluoro-
SMILES C1=C(C#N)C(=C(C=C1Br)F)F

Description

5-Bromo-2,3-difluorobenzonitrile features a trifunctional aromatic core with bromine, two fluorine atoms, and a nitrile group positioned for selective coupling. This electron-deficient scaffold enables efficient cross-coupling reactions in pharmaceutical synthesis and materials science applications.

Application

5-Bromo-2,3-difluorobenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its compatible bromine and nitrile functionalities. The ortho-fluorine substituents enhance metabolic stability and modulate electronic properties, while the molecule exhibits excellent bench stability and facilitates straightforward purification. Its defined regiochemistry supports reliable downstream functionalization in multistep syntheses.

Synthesis

Route1
- In-stock
  
  1247885-41-1
- ~93%
- In-stock
  
  1105665-42-6
References
- SEPRACOR INC.; BURDI, Douglas; SPEAR, Kerry, L.; HARDY, Larry, Wendell Patent: WO2010/114971 A1, 2010 ; Location in patent: Page/Page column 237 ;

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

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Computational Chemistry Data

TPSA 23.79
LogP 2.59898
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 0

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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5-Bromo-2,3-difluorobenzonitrile

CAS No. 1105665-42-6

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