3-Bromo-4-fluorobenzonitrile

Name: 3-Bromo-4-fluorobenzonitrile
Brand: ChemScene
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CAS No. 79630-23-2
Cat. No. CS-0007567
Purity≥98%
MDL No.MFCD00055432

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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+
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Structure of 79630-23-2

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General Information

CAS No. 79630-23-2
Cat. No. CS-0007567
Purity ≥98%
MDL No. MFCD00055432
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₃BrFN
Molecular Weight 200.01
Synonym(s) LABOTEST-BB LT01143283
SMILES N#CC1=CC=C(F)C(Br)=C1

Description

3-Bromo-4-fluorobenzonitrile features a strategically positioned bromine and fluorine substituent on a benzene ring, enabling selective cross-coupling reactions. The nitrile group provides a polar handle for downstream functionalization, while the electron-withdrawing halogens enhance reactivity in palladium-catalyzed transformations under standard conditions. This compound serves as a key building block in pharmaceutical and agrochemical synthesis.

Application

3-Bromo-4-fluorobenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its well-established reactivity profile. The bromo group facilitates Suzuki, Stille, and Negishi couplings, while the fluorine substituent enhances metabolic stability and modulates electronic properties. Its nitrile functionality allows for downstream transformations into carboxylic acids or amides. Bench-stable and readily purified by distillation or recrystallization, it functions reliably in multi-step syntheses requiring functional group tolerance and predictable regiochemistry.

Synthesis

Route1
- In-stock
  
  455-85-6
- ~%
- In-stock
  
  79630-23-2
References
- US4383949 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

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Computational Chemistry Data

TPSA 23.79
LogP 2.45988
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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3-Bromo-4-fluorobenzonitrile

CAS No. 79630-23-2

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