Methyl 5-bromo-2-(trifluoromethoxy)benzoate

Name: Methyl 5-bromo-2-(trifluoromethoxy)benzoate
Brand: ChemScene
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CAS No. 773874-13-8
Cat. No. CS-0084300
Purity≥97%
MDL No.MFCD06203799

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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+
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Methyl 5-bromo-2-(trifluoromethoxy)benzoate|CS-0084300

Structure of 773874-13-8

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General Information

CAS No. 773874-13-8
Cat. No. CS-0084300
Purity ≥97%
MDL No. MFCD06203799
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆BrF₃O₃
Molecular Weight 299.04
Synonym(s) Methyl 5-bromo-2-(trifluoromethoxy)
SMILES O=C(OC)C1=CC(Br)=CC=C1OC(F)(F)F

Description

Methyl 5-bromo-2-(trifluoromethoxy)benzoate features a bromine atom at the 5-position and a trifluoromethoxy group at the 2-position on a methyl benzoate scaffold. This electron-deficient aryl halide enables efficient palladium-catalyzed cross-coupling reactions, delivering complex aromatic architectures with high functional group tolerance under standard conditions.

Application

Methyl 5-bromo-2-(trifluoromethoxy)benzoate serves as a versatile building block for palladium-catalyzed cross-coupling reactions, enabling efficient access to biaryl and heteroaryl scaffolds. The bromo group facilitates Suzuki, Stille, and Negishi couplings, while the trifluoromethoxy moiety imparts enhanced metabolic stability and lipophilicity—key attributes in medicinal chemistry. Its bench-stable nature and compatibility with diverse functional groups make it well-suited for modular synthesis workflows in API development.

Synthesis

Route1
- 67-56-1
- In-stock
  
  403646-47-9
- ~88%
- In-stock
  
  773874-13-8
References
- Bayer Schering Pharma Aktiengesellschaft Patent: EP2020404 A1, 2009 ; Location in patent: Page/Page column 36 ; EP 2020404 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 : 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 35.53
LogP 3.1343
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Methyl 5-bromo-2-(trifluoromethoxy)benzoate

CAS No. 773874-13-8

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