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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.