Research chemical
CAS Number: 1604036-96-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
90104895
Exact Mass
327.155435
InChIKey
AWNHLXYKFVQQJJ-UHFFFAOYSA-N
IUPAC Name
4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile
SMILES String
CC1(C)OB(c2cnn(Cc3cc(F)ccc3C#N)c2)OC1(C)C
Appearance
White to off-white crystalline powder
Physical State
Solid
Melting Point
145.0 °C
Boiling Point
380.0 °C
Density
1.25 g/cm³
Water Solubility
Slightly soluble to insoluble
Flash Point
200.0 °C
Vapor Pressure
Estimated very low; unit not specified
Autoignition Temp
400.0 °C
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
24
H-bond acceptors
5
H-bond donors
0
Rotatable bonds
3
Ring count
3
Aromatic rings
2
Topological polar surface area
60.07 Ų
Computed LogP
2.24
Structural features
This compound is a complex organic molecule featuring a fluorinated benzonitrile group linked to a pyrazole ring, which is further substituted with a pinacol boronate ester. It is primarily used as a functionalized intermediate in organic synthesis.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
This compound is intended for research and development purposes as a functionalized intermediate. It is particularly useful in organic synthesis, especially for palladium-catalyzed cross-coupling reactions (e. g.
Documentation needs
For research use only. 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.
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.
4-Fluoro-2-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)methyl)benzonitrile 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
Yes
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
Yes
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
GHS pictograms
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.