MEHTYL 3-FLUORO-5-NITROBENZOATE

Name: MEHTYL 3-FLUORO-5-NITROBENZOATE
Brand: ChemScene
Availability: InStock
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CAS No. 883987-72-2
Cat. No. CS-0061829
Purity≥98%
MDL No.None

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HazMat Fee

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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+

An item is classified as a dangerous good if our website displays Hazardous Material (HazMat) information for it.

There is a HazMat shipping fee for each item that qualifies as a dangerous good. Please contact our quotation team via email to confirm the details.

*For research and further manufacturing use only, not for direct human use.

MEHTYL 3-FLUORO-5-NITROBENZOATE|CS-0061829

Structure of 883987-72-2

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General Information

CAS No. 883987-72-2
Cat. No. CS-0061829
Purity ≥98%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆FNO₄
Molecular Weight 199.14
Synonym(s) Methyl3-fluoro-5-nitrobenzoate
SMILES COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])F

Description

Methyl 3-fluoro-5-nitrobenzoate features a fluorine atom at the meta position and a nitro group at the para position relative to the ester, creating a highly electron-deficient aromatic ring. This combination enhances reactivity in nucleophilic aromatic substitution and enables direct functionalization under mild conditions. The molecule exhibits excellent stability and solubility in common organic solvents, facilitating use in synthetic transformations.

Application

Methyl 3-fluoro-5-nitrobenzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling direct functionalization at the aromatic ring due to the orthogonal reactivity of the fluorine and nitro groups. Its bench-stable nature and compatibility with palladium-catalyzed cross-coupling reactions facilitate efficient C–C bond formation. The ester group allows for selective reduction or hydrolysis, offering access to key intermediates for heterocyclic scaffolds and API candidates.

Synthesis

Route1
- In-stock
  
  14027-75-9
- ~%
- In-stock
  
  883987-72-2
References
- AGIOS PHARMACEUTICALS, INC; Lemieux, Rene M.; Popovici-Muller, Janeta; Travins, Jeremy; Cai, Zhenwei; Cui, Dawei; Zhou, Ding Patent: US2013/190249 A1, 2013 ; Location in patent: Page/Page column ;
Route2
- 67-56-1
- In-stock
  
  14027-75-9
- ~%
- In-stock
  
  883987-72-2
References
- AGIOS PHARMACEUTICALS, INC.; LEMIEUX, Rene M.; POPOVICI-MULLER, Janeta; TRAVINS, Jeremy; CAI, Zhenwei; CUI, Dawei; ZHOU, Ding Patent: WO2013/107291 A1, 2013 ; Location in patent: Page/Page column 68 ;

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 69.44
LogP 1.5205
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 2

Other Classifications

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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MEHTYL 3-FLUORO-5-NITROBENZOATE

CAS No. 883987-72-2

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