5-Chloro-1,2-difluoro-3-nitrobenzene

Name: 5-Chloro-1,2-difluoro-3-nitrobenzene
Brand: ChemScene
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CAS No. 169468-81-9
Cat. No. CS-0042978
Purity≥98%
MDL No.MFCD09839707

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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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5-Chloro-1,2-difluoro-3-nitrobenzene|CS-0042978

Structure of 169468-81-9

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General Information

CAS No. 169468-81-9
Cat. No. CS-0042978
Purity ≥98%
MDL No. MFCD09839707
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₆H₂ClF₂NO₂
Molecular Weight 193.54
Synonym(s) 5-chloro-2,3-difluoronitrobenzene
SMILES O=[N+](C1=C(F)C(F)=CC(Cl)=C1)[O-]

Description

5-Chloro-1,2-difluoro-3-nitrobenzene features a highly electron-deficient aromatic core with orthogonal halogen substituents enabling selective cross-coupling. The para-nitro group enhances reactivity in transition-metal-catalyzed transformations, while the fluorine atoms provide stability and directed functionalization potential. This compound serves as a key building block for pharmaceutical intermediates and advanced materials.

Application

5-Chloro-1,2-difluoro-3-nitrobenzene serves as a versatile building block in medicinal chemistry, enabling direct introduction of fluorine and chlorine substituents at adjacent positions for modulating electronic properties and metabolic stability. Its nitro group facilitates subsequent reductions to anilines or coupling reactions in cross-coupling protocols. The molecule exhibits bench stability and compatibility with standard reaction conditions, supporting efficient synthesis of complex heterocycles and API intermediates.

Safety Information

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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 2.5264
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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5-Chloro-1,2-difluoro-3-nitrobenzene

CAS No. 169468-81-9

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