Research chemical
CAS Number: 318469-44-2
![{1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methyl acetate molecular structure, CAS 318469-44-2](/structure-images/318469-44-2.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
1478798
Exact Mass
382.075211
InChIKey
TXIBETLKPCJTCQ-UHFFFAOYSA-N
IUPAC Name
[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl acetate
SMILES String
CC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1
Appearance
White to off-white crystalline solid
Physical State
Solid
Melting Point
105.0 °C
Boiling Point
350.0 °C
Density
1.4 g/cm³
Water Solubility
Slightly soluble
Flash Point
180.0 °C
Vapor Pressure
Estimated value, unit not specified
Autoignition Temp
450.0 °C
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
26
H-bond acceptors
5
H-bond donors
0
Rotatable bonds
4
Ring count
2
Aromatic rings
2
Topological polar surface area
53.35 Ų
Computed LogP
4.31
Structural features
{1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methyl acetate is a complex organic compound featuring two trifluoromethyl groups, a pyrazole core, and an acetate ester.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
This compound is intended for research use only (RUO) as a chemical building block or a reference compound in synthetic organic chemistry, medicinal chemistry, and drug discovery programs, particularly for exploring structure-activity relationships of.
Documentation needs
Handle {1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methyl acetate in a well-ventilated area or fume hood. Wear appropriate personal protective equipment, including gloves, eye protection, and a lab coat.
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.
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.
{1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methyl acetate 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.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestHS Code: 293399
Signal word: Warning
Supplier SDS reference cue; confirm supplier documentation before use.
GHS pictograms
Hazard statements: H302, H315, H319, H335
Supplier SDS hazard code reference; confirm full text in supplier documentation.
Precautionary statements: P261, P280, P301+P312, P302+P352, P305+P351+P338
Supplier SDS precautionary code reference; confirm full text in supplier documentation.
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.Review preliminary safety reference
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.