1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene

Name: 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene
Brand: ChemScene
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CAS No. 453-72-5
Cat. No. CS-0094442
Purity≥97%
MDL No.MFCD00025066

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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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1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene|CS-0094442

Structure of 453-72-5

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Description

1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene features a fluorine atom at the ortho position relative to a nitro group, creating a highly electron-deficient aromatic ring. This structural motif enables efficient coupling reactions in transition-metal-catalyzed processes. The methylsulfonyl substituent enhances solubility and stability under standard reaction conditions.

Application

1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene serves as a versatile building block in medicinal chemistry, enabling palladium-catalyzed cross-coupling reactions due to its activated aryl fluoride moiety. The ortho-nitro and para-methylsulfonyl groups provide strong electron-withdrawing character, enhancing reactivity while maintaining bench stability. Its functional group tolerance facilitates sequential transformations, making it well-suited for the synthesis of complex heterocyclic scaffolds and API intermediates.

General Information

CAS No. 453-72-5
Cat. No. CS-0094442
Purity ≥97%
MDL No. MFCD00025066
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₆FNO₄S
Molecular Weight 219.19
Synonym(s) 4-Methylsulfonyl-2-Nitrofluorobenzene
SMILES O=[N+](C1=CC(S(=O)(C)=O)=CC=C1F)[O-]

Computational Chemistry Data

TPSA 77.28
LogP 1.1374
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 2

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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Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene

CAS No. 453-72-5

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