2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene

Name: 2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene
Brand: ChemScene
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CAS No. 392-95-0
Cat. No. CS-W010098
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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2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene|CS-W010098

Structure of 392-95-0

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General Information

CAS No. 392-95-0
Cat. No. CS-W010098
Purity ≥97%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₂ClF₃N₂O₄
Molecular Weight 270.55
Synonym(s) 2-Chloro-3,5-dinitrobenzotrifluoride
SMILES FC(C1=C(Cl)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1)(F)F

Description

2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene features a highly electron-deficient aromatic core stabilized by strong inductive effects from the trifluoromethyl and nitro groups. This compound integrates readily into cross-coupling reactions under mild conditions, serving as a robust scaffold for synthesizing fluorinated heterocycles and functional materials.

Application

2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene serves as a versatile building block in synthetic organic chemistry, enabling palladium-catalyzed cross-coupling reactions due to its activated aryl chloride functionality. The ortho-chloro and para-dinitro groups provide high reactivity in nucleophilic aromatic substitution, while the trifluoromethyl group enhances metabolic stability and lipophilicity—key attributes for medicinal chemistry applications. Its bench-stable nature and compatibility with diverse reaction conditions facilitate efficient construction of complex heterocyclic scaffolds and functionalized arenes in API development workflows.

Synthesis

Route1
- 88-16-4
- ~%
- In-stock
  
  392-95-0
References
- Rasheed,K.; Warkentin,J.D. Journal of Organic Chemistry, 1979 , vol. 44, p. 267 - 274
Route2
- 7664-93-9
- In-stock
  
  777-37-7
- 7697-37-2
- ~%
- In-stock
  
  392-95-0
References
- du Pont de Nemours and Co. Patent: US2257093 , 1937 ;

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS05
Signal Word : Danger	UN#: 2923
Class : 8 (6.1)	Packing Group : Ⅱ
Hazard Statements : H315-H318-H332
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362

Quality Control

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Computational Chemistry Data

TPSA 86.28
LogP 3.1752
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene

CAS No. 392-95-0

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