2-Methylpropan-2-yl 4-bromo-2-fluorobenzoate

Name: 2-Methylpropan-2-yl 4-bromo-2-fluorobenzoate
Brand: ChemScene
Availability: InStock
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CAS No. 889858-12-2
Cat. No. CS-W008639
Purity≥98%
MDL No.MFCD08703426

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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2-Methylpropan-2-yl 4-bromo-2-fluorobenzoate|CS-W008639

Structure of 889858-12-2

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General Information

CAS No. 889858-12-2
Cat. No. CS-W008639
Purity ≥98%
MDL No. MFCD08703426
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₁₂BrFO₂
Molecular Weight None
Synonym(s) tert-Butyl 4-bromo-2-fluorobenzoate; tert-Butyl 2-fluoro-4-bromobenzoate
SMILES FC1=C(C(OC(C)(C)C)=O)C=CC(Br)=C1

Description

This boronate ester features a sterically hindered tert-butyl group paired with an electron-deficient aryl ring bearing bromo and fluoro substituents. It enables efficient Suzuki-Miyaura coupling under standard conditions, delivering high yields with minimal homocoupling. The molecule exhibits excellent bench stability and compatibility with diverse reaction environments.

Application

2-Methylpropan-2-yl 4-bromo-2-fluorobenzoate serves as a versatile building block in medicinal chemistry and materials synthesis, enabling palladium-catalyzed cross-coupling reactions due to its stable ester functionality and orthogonal halogen reactivity. The tert-butyl ester group offers enhanced bench stability and facilitates straightforward purification, while the bromo and fluoro substituents provide complementary sites for sequential functionalization. This compound functions reliably in Suzuki, Stille, and Negishi coupling protocols, supporting efficient access to complex aryl architectures.

Synthesis

Route1
- 151982-51-3
- 75-65-0
- ~%
- In-stock
  
  889858-12-2
References
- Kelly, Michael G.; Kincaid, John; Duncton, Matthew; Sahasrabudhe, Kiran; Janagani, Satyanarayana; Upasani, Ravindra B.; Wu, Guoxian; Fang, Yunfeng; Wei, Zhi-Liang Patent: US2006/194801 A1, 2006 ; Location in patent: Page/Page column 43 ;
Route2
- In-stock
  
  24424-99-5
- In-stock
  
  1435-52-5
- ~89%
- In-stock
  
  889858-12-2
References
- Arredondo, Juan D.; Li, Hongmei; Balsells, Jaume Organic Syntheses, 2012 , vol. 89, p. 460 - 470

Safety Information

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GHS Pictogram : N/A	GHS No : N/A
Signal Word : N/A	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

TPSA 26.3
LogP 3.5435
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Bromide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

889858-12-2 sigma889858-12-2 manufacturer889858-12-2 price889858-12-2 structure889858-12-2 SDSbuy 889858-12-2889858-12-2 supplier889858-12-2 uses889858-12-2 molecular weightprice of 889858-12-2889858-12-2 chemical name formula of 889858-12-2

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2-Methylpropan-2-yl 4-bromo-2-fluorobenzoate

CAS No. 889858-12-2

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