Benzyl 4-iodobenzoate

Name: Benzyl 4-iodobenzoate
Brand: ChemScene
Availability: InStock
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CAS No. 136618-42-3
Cat. No. CS-0156253
Purity≥96%
MDL No.MFCD18072656

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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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Structure of 136618-42-3

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General Information

CAS No. 136618-42-3
Cat. No. CS-0156253
Purity ≥96%
MDL No. MFCD18072656
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₄H₁₁IO₂
Molecular Weight None
Synonym(s) Benzyl4-iodobenzoate
SMILES C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)I

Description

Benzyl 4-iodobenzoate features a para-iodinated aromatic ring coupled to a benzyl ester moiety, enabling direct incorporation into cross-coupling reactions. The iodine atom serves as a reactive handle for palladium-catalyzed transformations, while the ester group offers stability and solubility in organic media. This compound delivers efficient access to functionalized aryl architectures under standard conditions.

Application

Benzyl 4-iodobenzoate serves as a versatile aryl iodide building block in transition-metal-catalyzed cross-coupling reactions, enabling efficient C–C bond formation under standard Suzuki, Stille, and Negishi conditions. The benzyl ester group provides bench stability and facilitates straightforward hydrolysis to the corresponding carboxylic acid. Its iodine functionality exhibits high reactivity and compatibility with diverse functional groups, making it a reliable intermediate for synthesizing substituted benzoic acid derivatives and complex heterocyclic scaffolds in medicinal chemistry and materials science applications.

Synthesis

Route1
- In-stock
  
  619-58-9
- 100-39-0
- ~88%
- In-stock
  
  136618-42-3
References
- GLAXO GROUP LIMITED Patent: WO2009/74590 A1, 2009 ; Location in patent: Page/Page column 59-60 ; WO 2009/074590 A1
Route2
- In-stock
  
  1711-02-0
- In-stock
  
  100-51-6
- ~90%
- In-stock
  
  136618-42-3
References
- Taylor; Yoon Journal of Organic Chemistry, 1994 , vol. 59, # 23 p. 7096 - 7098
Route3
- In-stock
  
  619-58-9
- In-stock
  
  100-51-6
- ~94%
- In-stock
  
  136618-42-3
References
- Li, Zhengong; Yeo, Su Ling; Pallen, Catherine J.; Ganesan Bioorganic and Medicinal Chemistry Letters, 1998 , vol. 8, # 18 p. 2443 - 2446

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 3.6482
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 3

Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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Benzyl 4-iodobenzoate

CAS No. 136618-42-3

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