1-Bromo-3-nitro-5-(trifluoromethyl)benzene

Name: 1-Bromo-3-nitro-5-(trifluoromethyl)benzene
Brand: ChemScene
Availability: InStock
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CAS No. 630125-49-4
Cat. No. CS-W003108
Purity≥98%
MDL No.MFCD03788719

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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+
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1-Bromo-3-nitro-5-(trifluoromethyl)benzene|CS-W003108

Structure of 630125-49-4

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General Information

CAS No. 630125-49-4
Cat. No. CS-W003108
Purity ≥98%
MDL No. MFCD03788719
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₃BrF₃NO₂
Molecular Weight 270.00
Synonym(s) 3-Bromo-5-nitrobenzotrifluoride
SMILES Brc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]

Description

1-Bromo-3-nitro-5-(trifluoromethyl)benzene features a trifluoromethyl group flanked by electron-withdrawing nitro and bromo substituents, creating a highly electron-deficient aromatic core. This structural motif enables selective cross-coupling reactions under palladium catalysis, particularly in the synthesis of fluorinated biaryl scaffolds for pharmaceutical and agrochemical applications. The compound exhibits bench-stable handling characteristics and tolerates standard reaction conditions.

Application

1-Bromo-3-nitro-5-(trifluoromethyl)benzene serves as a versatile building block in medicinal chemistry and materials science, enabling palladium-catalyzed cross-coupling reactions due to its ortho-brominated aryl functionality. The nitro and trifluoromethyl groups provide strong electron-withdrawing effects, enhancing reactivity in nucleophilic aromatic substitution and facilitating further functionalization. Its bench-stable nature and compatibility with standard reaction conditions make it ideal for modular synthesis of complex heterocycles and bioactive scaffolds.

Synthesis

Route1
- 98-46-4
- ~92%
- In-stock
  
  630125-49-4
References
- NOVARTIS AG; NOVARTIS PHARMA GmbH Patent: WO2006/135640 A2, 2006 ; Location in patent: Page/Page column 25-26 ;

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

Quality Control

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Computational Chemistry Data

TPSA 43.14
LogP 3.3761
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-3-nitro-5-(trifluoromethyl)benzene

CAS No. 630125-49-4

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