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Ethyl 3-bromo-4-cyano-5-(trifluoromethyl)benzoate

CAS 1805594-59-5Formula C11H7BrF3NO2MW 322.08PubChem 134650542

Ethyl 3-bromo-4-cyano-5-(trifluoromethyl)benzoate is a synthetic organic compound featuring a brominated, cyanated, and trifluoromethyl-substituted benzoate ester. It is primarily intended for research and development applications as a chemical building block or intermediate.

Loading RDKit molecule structure...
InChIKey: SFZUYOLMMNYDHW-UHFFFAOYSA-NC11H7BrF3NO2 | MW 322.08

Chemical Identity

Molecular Formula

C11H7BrF3NO2

Molecular Weight

322.08 g/mol

Exact Mass

320.96123

PubChem CID

134650542

SMILES String

CCOC(=O)c1cc(Br)c(C#N)c(C(F)(F)F)c1

Catalog Overview

Ethyl 3-bromo-4-cyano-5-(trifluoromethyl)benzoate, with CAS number 1805594-59-5 and molecular formula C11H7BrF3NO2, is a halogenated aromatic ester. Its structure incorporates a trifluoromethyl group, a cyano group, and a bromine atom on a benzene ring, along with an ethyl ester moiety. This combination of functional groups makes it a versatile intermediate in complex organic synthesis, particularly in the preparation of novel pharmaceutical candidates, agrochemicals, or materials science research where specific electronic and steric properties are desired. It is supplied for research use only.

Use Context

  • Research chemical sourcing
  • Custom synthesis and catalog availability review
  • COA, SDS, pricing, and fulfillment workflow

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

white crystalline solid

Physical State

solid

Melting Point

110.0 °C

Boiling Point

320.0 °C

Density

1.5 g/cm³

Water Solubility

slightly soluble

Flash Point

195.0 °C

Applications / Classifications

Research intermediateCustom synthesis building block

Biological Target Reference

No verified biological target assignment. This compound is listed primarily as a research or synthetic intermediate.

Preliminary Safety-Style Reference

Preliminary

Preliminary safety-style information for reference only. Not a supplier SDS.

Handling and Storage
  • Handle Ethyl 3-bromo-4-cyano-5-(trifluoromethyl)benzoate in a well-ventilated area or fume hood. Wear appropriate personal protective equipment, including safety goggles, gloves, and a lab coat, to prevent skin and eye contact. Avoid inhalation of dust or vapors. In case of contact, wash thoroughly with soap and water. Consult the Safety Data Sheet (SDS) for detailed hazard information and safe handling procedures. Store in a cool, dry place, tightly sealed.

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