tert-Butyl 4-iodobenzoate

Name: tert-Butyl 4-iodobenzoate
Brand: ChemScene
Availability: InStock
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CAS No. 120363-13-5
Cat. No. CS-0041087
Purity≥98%
MDL No.MFCD11501908

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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 120363-13-5

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General Information

CAS No. 120363-13-5
Cat. No. CS-0041087
Purity ≥98%
MDL No. MFCD11501908
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₁₃IO₂
Molecular Weight None
Synonym(s) Benzoic acid, 4-iodo-, 1,1-dimethylethyl ester
SMILES O=C(OC(C)(C)C)C1=CC=C(I)C=C1

Description

tert-Butyl 4-iodobenzoate features a para-iodinated aromatic ring coupled to a sterically hindered tert-butyl ester, enabling robust coupling reactions under palladium catalysis. This bench-stable reagent integrates readily into cross-coupling workflows, delivering high functional group tolerance and efficient access to complex aryl building blocks.

Application

tert-Butyl 4-iodobenzoate serves as a versatile building block in transition-metal-catalyzed coupling reactions, enabling efficient Suzuki-Miyaura and Stille couplings. The iodide functionality provides high reactivity under standard palladium catalysis, while the tert-butyl ester offers stability and ease of purification. This compound facilitates the construction of biaryl architectures and functionalized heterocycles common in pharmaceutical and agrochemical synthesis.

Synthesis

Route1
- In-stock
  
  619-58-9
- 115-11-7
- ~88%
- In-stock
  
  120363-13-5
References
- Taylor, Edward C.; Young, Wendy B. Journal of Organic Chemistry, 1995 , vol. 60, # 24 p. 7947 - 7952
Route2
- In-stock
  
  619-58-9
- In-stock
  
  36805-97-7
- ~%
- In-stock
  
  120363-13-5
References
- NOVO NORDISK A/S Patent: WO2007/128817 A2, 2007 ; Location in patent: Page/Page column 90 ;
Route3
- In-stock
  
  619-58-9
- 75-65-0
- ~14%
- In-stock
  
  120363-13-5
References
- Filipski, Kevin J.; Bian, Jianwei; Ebner, David C.; Lee, Esther C.Y.; Li, Jian-Cheng; Sammons, Matthew F.; Wright, Stephen W.; Stevens, Benjamin D.; Didiuk, Mary T.; Tu, Meihua; Perreault, Christian; Brown, Janice; Atkinson, Karen; Tan, Beijing; Salatto, Christopher T.; Litchfield, John; Pfefferkorn, Jeffrey A.; Guzman-Perez, Angel Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 1 p. 415 - 420

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
Precautionary Statements : P264-P270-P301+P310-P330-P501

Quality Control

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Computational Chemistry Data

TPSA 26.3
LogP 3.2465
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Iodide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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tert-Butyl 4-iodobenzoate

CAS No. 120363-13-5

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