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

Name: 1-Chloro-2-fluoro-4-methyl-5-nitrobenzene
Brand: ChemScene
Availability: InStock
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CAS No. 118664-99-6
Cat. No. CS-W003874
Purity≥98%
MDL No.MFCD15527686

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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-Chloro-2-fluoro-4-methyl-5-nitrobenzene|CS-W003874

Structure of 118664-99-6

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General Information

CAS No. 118664-99-6
Cat. No. CS-W003874
Purity ≥98%
MDL No. MFCD15527686
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅ClFNO₂
Molecular Weight 189.57
Synonym(s) 4-Chloro-5-fluoro-2-nitrotoluene
SMILES [O-][N+](=O)c1cc(Cl)c(cc1C)F

Description

1-Chloro-2-fluoro-4-methyl-5-nitrobenzene is a highly functionalized aromatic halogenate featuring orthogonal reactivity at chlorine and fluorine sites. The electron-deficient ring, enhanced by the para-nitro group, facilitates nucleophilic substitution under mild conditions. This compound integrates readily into complex molecular architectures via cross-coupling or direct functionalization strategies.

Application

1-Chloro-2-fluoro-4-methyl-5-nitrobenzene serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal halogen reactivity. The chloro and fluoro substituents offer distinct reaction profiles for sequential functionalization, while the methyl and nitro groups provide steric and electronic modulation. Its bench-stable nature and compatibility with standard synthetic workflows facilitate efficient access to complex heterocyclic scaffolds and drug-like molecules.

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 2.69572
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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1-Chloro-2-fluoro-4-methyl-5-nitrobenzene

CAS No. 118664-99-6

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