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[5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate

CAS 318239-58-6Formula C14H12BrF3N2O2SMW 409.22PubChem 1475917

This compound is a complex organic molecule featuring a pyrazole core substituted with a bromophenylsulfanyl group, a methyl group, a trifluoromethyl group, and a methyl acetate group. Its structure suggests potential utility in synthetic organic chemistry, particularly in the development of novel heterocyclic compounds or as a building block for more complex molecular architectures.

Loading RDKit molecule structure...
InChIKey: XIYKNQMCMOTZEV-UHFFFAOYSA-NC14H12BrF3N2O2S | MW 409.22

Chemical Identity

Molecular Formula

C14H12BrF3N2O2S

Molecular Weight

409.22 g/mol

Exact Mass

407.9755

PubChem CID

1475917

IUPAC Name

[5-(4-bromophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate

SMILES String

CC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(Br)cc1

Names & Synonyms

{5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methyl acetate4G-372S{5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methylacetate
External Identifiers
AKOS005091648

Catalog Overview

[5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate is a synthetic organic compound with the molecular formula C14H12BrF3N2O2S and a molecular weight of 409. 22 g/mol. It incorporates several key functional groups: a pyrazole heterocyclic ring, a bromophenyl group linked via a thioether, a trifluoromethyl group, and an acetate ester. This intricate structure makes it a valuable research chemical for advanced synthetic methodologies, medicinal chemistry programs, and materials science investigations.

Use Context

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

[5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate is a synthetic organic compound with the molecular formula C14H12BrF3N2O2S and a molecular weight of 409.22 g/mol. It incorporates several key functional groups: a pyrazole heterocyclic ring, a bromophenyl group linked via a thioether, a trifluoromethyl group, and an acetate ester. This intricate structure makes it a valuable research chemical for advanced synthetic methodologies, medicinal chemistry programs, and materials science investigations. Its "druglike_bioactive_like" classification suggests potential for exploring structure-activity relationships in biological systems, though it is strictly for research use only.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White solid

Physical State

Solid

Melting Point

100.0 °C

Boiling Point

450.0 °C

Density

1.5 g/cm³

Water Solubility

Insoluble

Flash Point

250.0 °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 with appropriate personal protective equipment, including gloves, eye protection, and a lab coat. Use in a well-ventilated area or fume hood to avoid inhalation. Avoid contact with skin and eyes. 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.

Related Products / Graph Discovery

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

Similar products (text references)

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Recommended application cues

Research intermediateCustom synthesis building block

Catalog discovery cues, not supplier-verified claims.

Related HS Code / Compliance

HS Code: 29339990GHS Pictograms: GHS07, GHS09Shipment 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.