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
External Identifiers
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
EstimatedEstimated / 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
Biological Target Reference
No verified biological target assignment. This compound is listed primarily as a research or synthetic intermediate.
Preliminary Safety-Style Reference
PreliminaryPreliminary 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.
Related products and analog discovery will be available as catalog graph data is expanded.