Research chemical
CAS Number: 2845128-74-5
![tert-Butyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoate molecular structure, CAS 2845128-74-5](/structure-images/2845128-74-5.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
166604229
Exact Mass
356.03472
InChIKey
PDXPMXKVRMZYFU-UHFFFAOYSA-N
SMILES String
CCC(C(=O)OC(C)(C)C)n1cc(Br)c(C(F)(F)F)n1
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
Vapor Pressure
Estimated value, unit not specified
Autoignition Temp
350.0 °C
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
20
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
3
Ring count
1
Aromatic rings
1
Topological polar surface area
44.12 Ų
Computed LogP
3.96
Structural features
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.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
This compound is suitable for various research applications, including organic synthesis, medicinal chemistry, and materials science, as a chemical intermediate or building block.
Documentation needs
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.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Procurement notes
MolGraph uses public price and availability evidence as a starting point, then confirms current stock, quotation, COA/SDS, lot specification, lead time, and shipment documentation before final acceptance.
Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Final quote depends on quantity, lead time, destination, and supplier confirmation.
tert-Butyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoate is listed as in-stock / available for research-use sourcing review. Final availability, lot specification, and lead time are confirmed by RFQ.
The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Compliance: standard-ruo
Shipment review: Required
Certificate of Analysis (COA): By request
Supplier Safety Data Sheet (SDS): By request
Purity and pack size confirmation: By request
Availability and lead time review: Confirmed by RFQ
Shipment documentation review: By request
For supplier-issued documentation by request, use the RFQ actions on this page.
DSL: pending; AICS: pending; ENCS: pending; ICSR: pending; TSCA: pending; IECSC: pending; INSQR: pending; REACH: pending; K-REACH: pending; SEA_Regulatory: pending
Registration values are catalog reference status cues and may require jurisdiction-specific review.
Non-public references are shown as text only and do not imply equivalence, availability, or shared use.