1-Bromo-3-fluoro-5-(methylsulfonyl)benzene

Name: 1-Bromo-3-fluoro-5-(methylsulfonyl)benzene
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CAS No. 1207970-78-2
Cat. No. CS-0163268
Purity≥97%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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1-Bromo-3-fluoro-5-(methylsulfonyl)benzene|CS-0163268

Structure of 1207970-78-2

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General Information

CAS No. 1207970-78-2
Cat. No. CS-0163268
Purity ≥97%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₆BrFO₂S
Molecular Weight 253.09
Synonym(s) Benzene, 1-bromo-3-fluoro-5-(methylsulfonyl)-
SMILES O=S(C1=CC(F)=CC(Br)=C1)(C)=O

Description

1-Bromo-3-fluoro-5-(methylsulfonyl)benzene features a trifunctional aryl scaffold combining bromine, fluorine, and a robust methylsulfonyl group. This configuration enables selective cross-coupling reactions under mild conditions while maintaining stability during purification and handling. The electron-withdrawing methylsulfonyl moiety enhances regioselectivity in palladium-catalyzed transformations, making it ideal for constructing complex functionalized arenes in medicinal chemistry and materials science applications.

Application

1-Bromo-3-fluoro-5-(methylsulfonyl)benzene serves as a versatile building block in medicinal chemistry and materials synthesis, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal reactivity profile. The bromo group facilitates efficient Suzuki, Stille, and Negishi couplings, while the fluoro and methylsulfonyl substituents provide enhanced metabolic stability and electronic modulation. Its bench-stable nature and compatibility with diverse reaction conditions make it well-suited for multi-step synthetic sequences.

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 : H315-H319
Precautionary Statements : P264-P280-P302+P352-P362

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Computational Chemistry Data

TPSA 34.14
LogP 1.9917
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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1-Bromo-3-fluoro-5-(methylsulfonyl)benzene

CAS No. 1207970-78-2

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