Ethyl 4-bromo-3-nitrobenzoate

Name: Ethyl 4-bromo-3-nitrobenzoate
Brand: ChemScene
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CAS No. 168473-87-8
Cat. No. CS-0138970
Purity≥98%
MDL No.MFCD09972120

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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Ethyl 4-bromo-3-nitrobenzoate|CS-0138970

Structure of 168473-87-8

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General Information

CAS No. 168473-87-8
Cat. No. CS-0138970
Purity ≥98%
MDL No. MFCD09972120
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₈BrNO₄
Molecular Weight 274.07
Synonym(s) Benzoic acid, 4-bromo-3-nitro-, ethyl ester
SMILES O=C(C1=CC=C(C([N+]([O-])=O)=C1)Br)OCC

Description

Ethyl 4-bromo-3-nitrobenzoate features a bromine substituent at the para position and a nitro group at the meta position relative to the ester, creating a highly electron-deficient aromatic system. This dual-functionalized scaffold enables direct coupling in palladium-catalyzed cross-coupling reactions and serves as a key intermediate in the synthesis of complex pharmaceuticals and functional materials under standard conditions.

Application

Ethyl 4-bromo-3-nitrobenzoate serves as a versatile building block in synthetic organic chemistry, enabling palladium-catalyzed cross-coupling reactions due to its well-defined bromine and nitro functional groups. The molecule exhibits bench stability and facilitates selective transformations under standard conditions, with the nitro group allowing for controlled reduction or further functionalization. Its utility spans the synthesis of substituted aromatic scaffolds, including those relevant to pharmaceutical intermediates and agrochemicals.

Synthesis

Route1
- In-stock
  
  5798-75-4
- ~88%
- In-stock
  
  168473-87-8
References
- US5436259 A1, ; US 5436259 A

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-P302+P352-P304+P340

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Computational Chemistry Data

TPSA 69.44
LogP 2.534
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 3

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Ethyl 4-bromo-3-nitrobenzoate

CAS No. 168473-87-8

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