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tert-Butyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoate

CAS 2845128-74-5Formula C12H16BrF3N2O2MW 357.17PubChem 166604229

tert-Butyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoate is a research-use chemical with the molecular formula C12H16BrF3N2O2 and a molecular weight of 357.17 g/mol. It features a pyrazole core substituted with bromine and a trifluoromethyl group, along with a tert-butyl butanoate ester.

Loading RDKit molecule structure...
InChIKey: PDXPMXKVRMZYFU-UHFFFAOYSA-NC12H16BrF3N2O2 | MW 357.17

Chemical Identity

Molecular Formula

C12H16BrF3N2O2

Molecular Weight

357.17 g/mol

Exact Mass

356.03472

PubChem CID

166604229

SMILES String

CCC(C(=O)OC(C)(C)C)n1cc(Br)c(C(F)(F)F)n1

Names & Synonyms

tert-Butyl 2-(4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoate
External Identifiers
MFCD34619604

Catalog Overview

tert-Butyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoate, identified by CAS 2845128-74-5 and PubChem CID 166604229, is a synthetic organic compound intended for research and development applications. Its structure includes a pyrazole ring, which is a common heterocyclic scaffold in medicinal chemistry, substituted with a bromine atom and a trifluoromethyl group. The molecule also contains a tert-butyl butanoate ester moiety attached to the pyrazole nitrogen. This compound's unique structural features make it a potential building block or intermediate in the synthesis of more complex molecules, particularly those with...

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Read more catalog context

tert-Butyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoate, identified by CAS 2845128-74-5 and PubChem CID 166604229, is a synthetic organic compound intended for research and development applications. Its structure includes a pyrazole ring, which is a common heterocyclic scaffold in medicinal chemistry, substituted with a bromine atom and a trifluoromethyl group. The molecule also contains a tert-butyl butanoate ester moiety attached to the pyrazole nitrogen. This compound's unique structural features make it a potential building block or intermediate in the synthesis of more complex molecules, particularly those with potential biological activity or in materials science research.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White solid

Physical State

Solid

Melting Point

60.0 °C

Boiling Point

300.0 °C

Density

1.4 g/cm³

Water Solubility

Insoluble

Flash Point

150.0 °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 (PPE) in a well-ventilated area or fume hood. Avoid inhalation, ingestion, and skin or eye contact. Refer to the Safety Data Sheet (SDS) for detailed hazard information and safe handling procedures. Store in a cool, dry place away from incompatible materials.

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