5-Chloro-2-iodobenzoic acid methyl ester

Name: 5-Chloro-2-iodobenzoic acid methyl ester
Brand: ChemScene
Availability: InStock
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CAS No. 289039-82-3
Cat. No. CS-0030377
Purity≥96%
MDL No.MFCD00144772

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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+

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5-Chloro-2-iodobenzoic acid methyl ester|CS-0030377

Structure of 289039-82-3

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General Information

CAS No. 289039-82-3
Cat. No. CS-0030377
Purity ≥96%
MDL No. MFCD00144772
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆ClIO₂
Molecular Weight 296.49
Synonym(s) Methyl 5-chloro-2-iodobenzoate
SMILES O=C(OC)C1=CC(Cl)=CC=C1I

Description

5-Chloro-2-iodobenzoic acid methyl ester features a strategically positioned iodine atom enabling efficient cross-coupling reactions. The chloro substituent enhances electronic modulation, while the methyl ester group offers improved solubility and stability under standard conditions. This compound serves as a key intermediate in synthesizing functionalized aromatic systems for pharmaceutical and materials applications.

Application

5-Chloro-2-iodobenzoic acid methyl ester serves as a versatile building block in cross-coupling chemistry, enabling efficient palladium-catalyzed transformations such as Suzuki-Miyaura and Stille reactions. The iodide group provides high reactivity under standard conditions, while the chloro and ester functionalities offer orthogonal handles for further functionalization. Bench-stable and amenable to purification by flash chromatography, it facilitates the construction of complex biaryl and heterocyclic scaffolds relevant to medicinal chemistry and materials science.

Synthesis

Route1
- In-stock
  
  13421-00-6
- 74-88-4
- ~96%
- In-stock
  
  289039-82-3
References
- CONSTELLATION PHARMACEUTICALS, INC.; ALBRECHT, Brian, K.; HEWITT, Miichael, Charles; GEHLING, Victor, S.; VASWANI, Rishi, G. Patent: WO2013/184876 A1, 2013 ; Location in patent: Paragraph 00144; 00151; 00152 ;
Route2
- 67-56-1
- In-stock
  
  13421-00-6
- ~88%
- In-stock
  
  289039-82-3
References
- Thorarensen, Atli; Wakefield, Brian D.; Romero, Donna L.; Marotti, Keith R.; Sweeney, Michael T.; Zurenko, Gary E.; Rohrer, Douglas C.; Han, Fusen; Bryant Jr., Garold L. Bioorganic and Medicinal Chemistry Letters, 2007 , vol. 17, # 10 p. 2823 - 2827

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 26.3
LogP 2.7312
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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5-Chloro-2-iodobenzoic acid methyl ester

CAS No. 289039-82-3

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