Methyl 5-bromo-3-fluoro-2-methylbenzoate

CAS No. 1805501-44-3
Cat. No. CS-0139655
Molecule weight247.06
Purity≥97%
MDL No.None

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Methyl 5-bromo-3-fluoro-2-methylbenzoate|CS-0139655

Structure of 1805501-44-3

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General Information

CAS No. 1805501-44-3
Cat. No. CS-0139655
Purity ≥97%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₈BrFO₂
Molecular Weight 247.06
Synonym(s) None
SMILES O=C(OC)C1=CC(Br)=CC(F)=C1C

Description

Methyl 5-bromo-3-fluoro-2-methylbenzoate features a trifunctional aromatic core with strategically positioned halogens and a methyl ester, enabling direct coupling in cross-coupling protocols. The electron-deficient ring facilitates palladium-catalyzed transformations, while the methyl ester group offers a handle for downstream derivatization. This compound serves as a key intermediate in pharmaceutical synthesis.

Application

Methyl 5-bromo-3-fluoro-2-methylbenzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its ortho-halogen functionality. The methyl ester group provides a handle for further derivatization, while the fluorine and bromine substituents offer complementary reactivity profiles for sequential functionalization. Its bench-stable nature and compatibility with standard synthetic protocols facilitate efficient route design.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H320-H335
Precautionary Statements : P264-P270-P330

Quality Control

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Computational Chemistry Data

TPSA 26.3
LogP 2.68322
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

Key Words

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Methyl 5-bromo-3-fluoro-2-methylbenzoate

CAS No. 1805501-44-3

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