Methyl 4-bromo-5-fluoro-2-nitrobenzoate

Name: Methyl 4-bromo-5-fluoro-2-nitrobenzoate
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CAS No. 1220886-29-2
Cat. No. CS-W022848
Purity≥98%
MDL No.MFCD21606583

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Methyl 4-bromo-5-fluoro-2-nitrobenzoate|CS-W022848

Structure of 1220886-29-2

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General Information

CAS No. 1220886-29-2
Cat. No. CS-W022848
Purity ≥98%
MDL No. MFCD21606583
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₅BrFNO₄
Molecular Weight 278.03
Synonym(s) None
SMILES O=C(OC)C1=CC(F)=C(Br)C=C1[N+]([O-])=O

Description

Methyl 4-bromo-5-fluoro-2-nitrobenzoate features a trifunctional aromatic core with bromo, fluoro, and nitro groups positioned for orthogonal reactivity. This electron-deficient ester integrates readily into cross-coupling cascades and serves as a high-impact building block in synthetic medicinal chemistry workflows.

Application

Methyl 4-bromo-5-fluoro-2-nitrobenzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its bromo substituent. The nitro group facilitates sequential transformations, including reduction to an amine or participation in cyclization cascades. Its fluorine atom enhances metabolic stability and modulates electronic properties. The methyl ester provides a handle for further derivatization. Bench-stable and compatible with standard purification methods, it functions reliably in multi-step syntheses requiring orthogonal reactivity.

Synthesis

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- 186581-53-3
- In-stock
  
  1020717-99-0
- ~%
- In-stock
  
  1220886-29-2
References
- BOEHRINGER INGELHEIM INTERNATIONAL GMBH; BEAULIEU, Pierre; BONNEAU, Pierre; COULOMBE, Rene; FORGIONE, Pasquale; GILLARD, James; JAKALIAN, Araz; RANCOURT, Jean Patent: WO2010/37210 A1, 2010 ; Location in patent: Page/Page column 79-80 ; WO 2010/037210 A1

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 2.283
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Functional Group Bromide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Methyl 4-bromo-5-fluoro-2-nitrobenzoate

CAS No. 1220886-29-2

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