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

Name: 1-Bromo-5-fluoro-2-methyl-4-nitrobenzene
Brand: ChemScene
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CAS No. 64695-96-1
Cat. No. CS-0099493
Purity≥98%
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+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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1-Bromo-5-fluoro-2-methyl-4-nitrobenzene|CS-0099493

Structure of 64695-96-1

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General Information

CAS No. 64695-96-1
Cat. No. CS-0099493
Purity ≥98%
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) 2-BroMo-4-fluoro-5-nitrotoluene
SMILES O=[N+]([O-])C1=C(C=C(C(C)=C1)Br)F

Description

1-Bromo-5-fluoro-2-methyl-4-nitrobenzene features a trifunctional aromatic core with complementary reactivity. The bromo group enables palladium-catalyzed cross-coupling, while the para-nitro and ortho-fluoro substituents enhance electrophilicity for nucleophilic substitution. This electron-deficient scaffold supports modular synthesis in medicinal chemistry and agrochemical development.

Application

1-Bromo-5-fluoro-2-methyl-4-nitrobenzene serves as a versatile building block in medicinal chemistry and materials science, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal halogen reactivity. The bromine center facilitates efficient Suzuki, Stille, and Negishi couplings, while the fluorine and nitro groups provide complementary sites for further functionalization. Its bench-stable nature and high purity support reliable scale-up in API and heterocyclic scaffold synthesis.

Synthesis

Route1
- In-stock
  
  1422-53-3
- ~%
- In-stock
  
  64695-96-1
References
- Cervena; Sindelar; Kopicova; et al. Collection of Czechoslovak Chemical Communications, 1977 , vol. 42, # 6 p. 2001 - 2017

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-4-nitrobenzene

CAS No. 64695-96-1

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