Research chemical
CAS Number: 318239-58-6
![[5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate molecular structure, CAS 318239-58-6](/structure-images/318239-58-6.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
1475917
Exact Mass
407.9755
InChIKey
XIYKNQMCMOTZEV-UHFFFAOYSA-N
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
Appearance
[5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate is identified by CAS 318239-58-6, with molecular formula C14H12BrF3N2O2S, molecular weight 409.22, InChIKey XIYKNQMCMOTZEV-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
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
Vapor Pressure
Estimated very low; unit not specified
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
23
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
4
Ring count
2
Aromatic rings
2
Topological polar surface area
44.12 Ų
Computed LogP
4.42
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.
Structural features
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.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
For research use only. This compound can serve as a versatile building block in organic synthesis, particularly for creating novel pyrazole derivatives.
Documentation needs
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.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.