Ethyl 4-chloro-3-nitrobenzoate

Name: Ethyl 4-chloro-3-nitrobenzoate
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CAS No. 16588-16-2
Cat. No. CS-0041858
Purity≥98%
MDL No.MFCD00219621

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Ethyl 4-chloro-3-nitrobenzoate|CS-0041858

Structure of 16588-16-2

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General Information

CAS No. 16588-16-2
Cat. No. CS-0041858
Purity ≥98%
MDL No. MFCD00219621
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₈ClNO₄
Molecular Weight 229.62
Synonym(s) 4-CHLORO-3-NITROBENZOIC ACID ETHYL ESTER
SMILES O=C(OCC)C1=CC=C(Cl)C([N+]([O-])=O)=C1

Description

Ethyl 4-chloro-3-nitrobenzoate features a strategically positioned nitro group and chloro substituent on the aromatic ring, enabling selective functionalization in synthetic sequences. This electron-deficient ester integrates readily into cross-coupling reactions and serves as a key intermediate in pharmaceutical and agrochemical synthesis.

Application

Ethyl 4-chloro-3-nitrobenzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis. The ortho-nitro and para-chloro substituents enable sequential functionalization via nucleophilic aromatic substitution or transition-metal-catalyzed coupling. Its bench-stable nature and compatibility with standard purification methods facilitate integration into multi-step syntheses, particularly for heterocyclic scaffolds and bioactive molecule construction.

Synthesis

Route1
- In-stock
  
  96-99-1
- ~99%
- In-stock
  
  16588-16-2
References
- Japan Tobacco Inc. Patent: US2003/50320 A1, 2003 ; US 20030050320 A1
Route2
- 75-03-6
- In-stock
  
  96-99-1
- ~98%
- In-stock
  
  16588-16-2
References
- Dainippon Sumitomo Pharma Co., Ltd. Patent: EP1726587 A1, 2006 ; Location in patent: Page/Page column 47 ;
Route3
- 64-17-5
- In-stock
  
  96-99-1
- ~99%
- In-stock
  
  16588-16-2
References
- Aguirre, Gabriela; Boiani, Mariana; Cerecetto, Hugo; Gerpe, Alejandra; Gonzalez, Mercedes; Sainz, Yolanda Fernandez; Denicola, Ana; De Ocariz, Carmen Ochoa; Nogal, Juan Jose; Montero, David; Escario, Jose Antonio Archiv der Pharmazie, 2004 , vol. 337, # 5 p. 259 - 270

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 2.4249
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 3

Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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Ethyl 4-chloro-3-nitrobenzoate

CAS No. 16588-16-2

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