Ethyl 5-bromo-2-fluorobenzoate

Basic Information

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CAS Number

612835-53-7

Molecular Formula

C9H8BrFO2

Molecular Weight

247.06 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

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CCOC(=O)C1=C(C=CC(=C1)Br)F

InChI

InChI=1S/C9H8BrFO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3

InChIKey

WYTDYNDPAJSCTK-UHFFFAOYSA-N

LogP

2.764900000000001

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

187

Synonyms & References

English

Ethyl 5-bromo-2-fluorobenzoate
benzoic acid, 5-bromo-2-fluoro-, ethyl ester
LogP
WYTDYNDPAJSCTK-UHFFFAOYSA-N
ETHYL-5-BROMO-2-FLUOROBENZOATE
NE18110
AK138049
3-bromo-6-fluorobenzoic acid ethyl ester
2-Fluoro-5-bromobenzoic acid ethyl ester
DB-171423
MFCD06204416
AKOS009165772
CS-0041473
DTXSID50610850
ETHYL5-BROMO-2-FLUOROBENZOATE
SCHEMBL961701
EN300-170854
ETHYL 5-BROMO-2-FLUOROBENZOATE
5-Bromo-2-fluorobenzoic acid ethyl ester
612835-53-7
DS-5946
SY076479

MDL Number

MFCD06204416

FAQ

What are the physical and chemical properties of Ethyl 5-bromo-2-fluorobenzoate (CAS: 612835-53-7)?

Ethyl 5-bromo-2-fluorobenzoate is a crystalline compound with a molecular weight of approximately 288.04 g/mol. It has a low solubility in water (0.1 g/L at 25°C) but is more soluble in organic solvents such as ethanol and acetone. It exhibits good reactivity in electrophilic aromatic substitution reactions due to the presence of the electron-withdrawing groups, bromine and fluorine.

How is Ethyl 5-bromo-2-fluorobenzoate (CAS: 612835-53-7) typically synthesized?

Ethyl 5-bromo-2-fluorobenzoate is typically synthesized through the bromination and subsequent fluorination of ethyl benzoate. This involves the use of reagents such as N-bromosuccinimide (NBS) and N-fluorobencozide (NFBC) as electrophilic reagents. The reaction is conducted under mild conditions in an inert atmosphere to prevent side reactions.

What industries use Ethyl 5-bromo-2-fluorobenzoate (CAS: 612835-53-7)?

Ethyl 5-bromo-2-fluorobenzoate is primarily used in the pharmaceutical and organic synthesis industries. It serves as a key intermediate in the synthesis of various biologically active compounds and fluorinated materials. Additionally, it is used in the development of new pharmaceuticals and as a building block in the production of functional polymers.

What precautions should be taken when handling Ethyl 5-bromo-2-fluorobenzoate (CAS: 612835-53-7)?

When handling Ethyl 5-bromo-2-fluorobenzoate, proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn. This compound should be handled in a well-ventilated area or a fume hood due to potential inhalation risks. In the event of a spill, it should be cleaned up carefully using appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed safety information.