Methyl 3-bromo-4-fluorobenzoate

Name: Methyl 3-bromo-4-fluorobenzoate
Brand: ChemScene
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CAS No. 82702-31-6
Cat. No. CS-W005915
Purity≥98%
MDL No.MFCD04972915

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Methyl 3-bromo-4-fluorobenzoate|CS-W005915

Structure of 82702-31-6

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General Information

CAS No. 82702-31-6
Cat. No. CS-W005915
Purity ≥98%
MDL No. MFCD04972915
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆BrFO₂
Molecular Weight 233.04
Synonym(s) 3-Bromo-4-fluorobenzoic Acid Methyl Ester
SMILES COC(=O)C1=CC(Br)=C(F)C=C1

Description

Methyl 3-bromo-4-fluorobenzoate features a strategically positioned bromo and fluoro substituent on the aromatic ring, enabling selective cross-coupling reactions. The ester functionality supports downstream derivatization, while the electron-withdrawing halogens enhance reactivity in palladium-catalyzed transformations. This bench-stable compound integrates seamlessly into complex molecular architectures under standard conditions.

Application

Methyl 3-bromo-4-fluorobenzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions such as Suzuki, Stille, and Negishi couplings. The ortho-bromo and meta-fluoro substituents provide complementary reactivity for sequential functionalization. Its bench-stable nature and compatibility with standard purification methods make it well-suited for multi-step synthetic sequences.

Synthesis

Route1
- 67-56-1
- In-stock
  
  1007-16-5
- ~92%
- In-stock
  
  82702-31-6
References
- Scribner, Andrew; Dennis, Richard; Hong, Jean; Lee, Shuliang; McIntyre, Donald; Perrey, David; Feng, Dennis; Fisher, Michael; Wyvratt, Matthew; Leavitt, Penny; Liberator, Paul; Gurnett, Anne; Brown, Chris; Mathew, John; Thompson, Donald; Schmatz, Dennis; Biftu, Tesfaye European Journal of Medicinal Chemistry, 2007 , vol. 42, # 11-12 p. 1334 - 1357
Route2
- In-stock
  
  403-33-8
- ~%
- In-stock
  
  82702-31-6
References
- WO2006/51390 A1, ; Page/Page column 34-35 ; WO 2006/051390 A1
Route3
- In-stock
  
  1007-16-5
- 18107-18-1
- ~98%
- In-stock
  
  82702-31-6
References
- VERTEX PHARMACEUTICALS INCORPORATED Patent: WO2004/78733 A1, 2004 ; Location in patent: Page 436 ; WO 2004/078733 A1

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319
Precautionary Statements : P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364

Quality Control

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Computational Chemistry Data

TPSA 26.3
LogP 2.3748
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Chemical Biology Pharmaceutical Development and Drug Discovery Research Reagents Building Blocks for Pharmaceutical Ingredients

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Methyl 3-bromo-4-fluorobenzoate

CAS No. 82702-31-6

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