Ethyl 3-chloro-4-iodobenzoate

Name: Ethyl 3-chloro-4-iodobenzoate
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CAS No. 874831-02-4
Cat. No. CS-0092638
Purity≥96%
MDL No.MFCD06637384

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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+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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Ethyl 3-chloro-4-iodobenzoate|CS-0092638

Structure of 874831-02-4

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General Information

CAS No. 874831-02-4
Cat. No. CS-0092638
Purity ≥96%
MDL No. MFCD06637384
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₈ClIO₂
Molecular Weight 310.52
Synonym(s) Ethyl-3-chloro-4-iodobenzoate
SMILES O=C(OCC)C1=CC=C(I)C(Cl)=C1

Description

Ethyl 3-chloro-4-iodobenzoate features a strategically positioned chloro and iodo substituent on the benzoate scaffold, enabling selective cross-coupling reactions. The electron-deficient aromatic ring facilitates palladium-catalyzed transformations, while the ethyl ester group offers a handle for downstream derivatization. This compound serves as a key intermediate in the synthesis of functionalized biaryl systems and pharmaceutical candidates requiring halogen-directed coupling.

Application

Ethyl 3-chloro-4-iodobenzoate serves as a versatile building block in transition-metal-catalyzed cross-coupling reactions, enabling efficient construction of biaryl and heteroaryl scaffolds. The ortho-chloro and para-iodo substituents provide complementary reactivity for sequential functionalization, with the chloro group undergoing palladium-catalyzed substitution under robust conditions. Its bench-stable nature and compatibility with standard purification protocols make it ideal for iterative synthesis in medicinal chemistry and process development workflows.

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

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Computational Chemistry Data

TPSA 26.3
LogP 3.1213
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 2

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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Ethyl 3-chloro-4-iodobenzoate

CAS No. 874831-02-4

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