Methyl 4-chloro-5-fluoro-2-nitrobenzoate

Name: Methyl 4-chloro-5-fluoro-2-nitrobenzoate
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CAS No. 1113049-81-2
Cat. No. CS-0149505
Molecule weight233.58
Purity≥98%
MDL No.None

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Excepted Quantity	$0.00
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Methyl 4-chloro-5-fluoro-2-nitrobenzoate|CS-0149505

Structure of 1113049-81-2

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General Information

CAS No. 1113049-81-2
Cat. No. CS-0149505
Purity ≥98%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₅ClFNO₄
Molecular Weight 233.58
Synonym(s) Benzoic acid, 4-chloro-5-fluoro-2-nitro-, methyl ester
SMILES O=C(OC)C1=CC(F)=C(Cl)C=C1[N+]([O-])=O

Description

Methyl 4-chloro-5-fluoro-2-nitrobenzoate features a highly electron-deficient aromatic core flanked by chlorine, fluorine, and nitro substituents, enabling selective coupling reactions. This bench-stable ester integrates readily into complex molecular architectures under standard conditions, serving as a key intermediate in the synthesis of bioactive heterocycles and pharmaceutical precursors.

Application

Methyl 4-chloro-5-fluoro-2-nitrobenzoate serves as a versatile building block in medicinal chemistry, enabling the construction of substituted heterocycles and functionalized aromatic scaffolds. Its ortho-nitro and meta-halogen substituents facilitate sequential cross-coupling, nucleophilic substitution, and reduction reactions under standard conditions. The methyl ester group provides a handle for further derivatization, while the molecule exhibits good bench stability and ease of purification.

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 69.44
LogP 2.1739
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Nitro compounds

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Methyl 4-chloro-5-fluoro-2-nitrobenzoate

CAS No. 1113049-81-2

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