1-Bromo-5-fluoro-2-methyl-3-nitrobenzene

Name: 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 502496-33-5
Cat. No. CS-W005372
Purity≥97%
MDL No.MFCD03094189

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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-2-methyl-3-nitrobenzene|CS-W005372

Structure of 502496-33-5

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General Information

CAS No. 502496-33-5
Cat. No. CS-W005372
Purity ≥97%
MDL No. MFCD03094189
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅BrFNO₂
Molecular Weight 234.02
Synonym(s) benzene, 1-bromo-5-fluoro-2-methyl-3-nitro-
SMILES O=[N+](C1=C(C)C(Br)=CC(F)=C1)[O-]

Description

1-Bromo-5-fluoro-2-methyl-3-nitrobenzene features a trifunctional aromatic core with orthogonal reactivity. The bromo group enables palladium-catalyzed cross-coupling, while the nitro and fluoro substituents provide strong electron-withdrawing effects. This combination facilitates selective functionalization in complex synthesis.

Application

1-Bromo-5-fluoro-2-methyl-3-nitrobenzene serves as a versatile building block in medicinal chemistry and materials synthesis, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal halogen reactivity. The nitro group facilitates downstream reduction and cyclization pathways, while the methyl and fluorine substituents provide steric and electronic modulation. This compound exhibits bench stability and compatibility with standard purification techniques, making it well-suited for multi-step synthesis workflows.

Synthesis

Route1
- In-stock
  
  446-10-6
- ~99%
- In-stock
  
  502496-33-5
References
- Curis, Inc.; Bao, Rudi; Lai, Chengjung; Qian, Changgeng Patent: US2013/102595 A1, 2013 ; Location in patent: Paragraph 0279; 0280 ;

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 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-2-methyl-3-nitrobenzene

CAS No. 502496-33-5

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