1-Bromo-5-fluoro-4-methyl-2-nitrobenzene

Name: 1-Bromo-5-fluoro-4-methyl-2-nitrobenzene
Brand: ChemScene
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CAS No. 1345471-69-3
Cat. No. CS-0146741
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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1-Bromo-5-fluoro-4-methyl-2-nitrobenzene|CS-0146741

Structure of 1345471-69-3

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General Information

CAS No. 1345471-69-3
Cat. No. CS-0146741
Purity ≥97%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅BrFNO₂
Molecular Weight 234.02
Synonym(s) 4-Bromo-2-fluoro-5-nitrotoluene
SMILES O=[N+](C1=CC(C)=C(F)C=C1Br)[O-]

Description

1-Bromo-5-fluoro-4-methyl-2-nitrobenzene features a trifunctional aryl scaffold with complementary reactivity: the bromine enables palladium-catalyzed cross-coupling, the nitro group supports electrophilic substitution, and the fluorine facilitates directed metalation. This electron-deficient aromatic system delivers high regioselectivity in C–H functionalization and serves as a key intermediate in complex heterocyclic synthesis.

Application

1-Bromo-5-fluoro-4-methyl-2-nitrobenzene serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its reactive bromo group. The presence of fluorine and nitro groups enhances electronic modulation and facilitates subsequent functionalization. Its bench-stable nature and compatibility with diverse reaction conditions make it suitable for multi-step synthesis workflows requiring ortho-directed substitution patterns.

Safety Information

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GHS Pictogram : N/A	GHS No : N/A
Signal Word : N/A	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

TPSA 43.14
LogP 2.80482
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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1-Bromo-5-fluoro-4-methyl-2-nitrobenzene

CAS No. 1345471-69-3

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