Active Chemical RecordCatalog PreviewCatalog ready

Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate

CAS 1804406-50-5Formula C10H5BrF3NO2MW 308.05PubChem 134645872

Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate is a research-use chemical with the formula C10H5BrF3NO2 and a molecular weight of 308.05. This compound features a brominated, cyanated, and trifluoromethyl-substituted benzoate core, making it a valuable building block in synthetic organic chemistry, particularly for the development of novel research-oriented and bioactive compounds. It is intended for laboratory research and development applications.

Loading RDKit molecule structure...
InChIKey: CIBUNEJZNOODFE-UHFFFAOYSA-NC10H5BrF3NO2 | MW 308.05

Chemical Identity

Molecular Formula

C10H5BrF3NO2

Molecular Weight

308.05 g/mol

Exact Mass

306.94558

PubChem CID

134645872

SMILES String

COC(=O)c1cc(Br)cc(C(F)(F)F)c1C#N

Names & Synonyms

857-767-7methyl5-bromo-2-cyano-3-(trifluoromethyl)benzoate
External Identifiers
RefChem:816929EN300-20820763

Catalog Overview

Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate, identified by CAS 1804406-50-5, is an organic compound characterized by a methyl ester, a bromine atom, a cyano group, and a trifluoromethyl group attached to a benzene ring. Its molecular formula is C10H5BrF3NO2 and its molecular weight is approximately 308. 05 g/mol. This compound's unique substitution pattern makes it a versatile intermediate in the synthesis of complex organic molecules.

Use Context

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

Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate, identified by CAS 1804406-50-5, is an organic compound characterized by a methyl ester, a bromine atom, a cyano group, and a trifluoromethyl group attached to a benzene ring. Its molecular formula is C10H5BrF3NO2 and its molecular weight is approximately 308.05 g/mol. This compound's unique substitution pattern makes it a versatile intermediate in the synthesis of complex organic molecules. Researchers may utilize this compound in various synthetic pathways, including Suzuki-Miyaura couplings, nucleophilic aromatic substitutions, and other reactions involving aryl halides or nitriles, to construct new chemical entities with potential applications in medicinal chemistry and materials science. It is classified within the research-oriented chemical scaffold, suggesting its relevance in drug discovery and lead synthetic exploration efforts. This product is strictly for research use only.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White to off-white crystalline solid

Physical State

Solid

Melting Point

75.4 °C

Boiling Point

253.3 °C

Density

1.63 g/cm³

Water Solubility

4.2 × 10⁻⁵ mol/L

Flash Point

118.2 °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 Methyl 5-bromo-2-cyano-3-(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, rinse immediately with plenty of water. Store in a cool, dry place, away from incompatible materials. Consult the Safety Data Sheet (SDS) for comprehensive safety information before use. This compound is for research use only and not for human or animal consumption.

Related Products / Graph Discovery

Related products, derivatives, keywords, and application cues for catalog discovery.

Similar products (text references)

268733-18-2CAS 268733-18-2
174824-16-9CAS 174824-16-9
230295-15-5CAS 230295-15-5
1805510-05-7CAS 1805510-05-7
269738-29-6CAS 269738-29-6

Recommended application cues

Research intermediateCustom synthesis building block

Catalog discovery cues, not supplier-verified claims.

Related HS Code / Compliance

HS Code: 292690GHS Pictograms: GHS07Shipment review: Shipment details require review before fulfillment.

Compliance cues are non-linked reference tags and require shipment review.

Catalog navigation

Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.