Methyl 2-bromo-5-cyano-4-fluorobenzoate

Name: Methyl 2-bromo-5-cyano-4-fluorobenzoate
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CAS No. 1805187-91-0
Cat. No. CS-0885606
Molecule weight258.04
Purity≥98%
MDL No.MFCD28735255

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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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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Methyl 2-bromo-5-cyano-4-fluorobenzoate|CS-0885606

Structure of 1805187-91-0

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General Information

CAS No. 1805187-91-0
Cat. No. CS-0885606
Purity ≥98%
MDL No. MFCD28735255
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₅BrFNO₂
Molecular Weight 258.04
Synonym(s) None
SMILES O=C(OC)C1=CC(C#N)=C(F)C=C1Br

Description

Methyl 2-bromo-5-cyano-4-fluorobenzoate features a uniquely activated aromatic core with orthogonal halogen and electron-withdrawing substituents. This trifunctional scaffold enables direct coupling in palladium-catalyzed cross-coupling reactions, where the bromine serves as a primary handle for C–C bond formation. The nitrile and fluorine groups enhance reactivity while maintaining stability under standard reaction conditions.

Application

Methyl 2-bromo-5-cyano-4-fluorobenzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its complementary halogen (Br) and fluorine substituents. The cyano group provides a handle for further functionalization, while the ester moiety supports derivatization. Its bench-stable nature and compatibility with standard reaction conditions facilitate efficient access to complex heterocyclic scaffolds and substituted aromatic systems.

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 50.09
LogP 2.24648
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Bromide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Methyl 2-bromo-5-cyano-4-fluorobenzoate

CAS No. 1805187-91-0

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