Research chemical
CAS Number: 1220696-59-2
Product details
For laboratory research and professional procurement workflows.
PubChem CID
59535357
Exact Mass
279.124215
InChIKey
OHECEKWRPPLHPJ-UHFFFAOYSA-N
SMILES String
CC1(C)OB(c2cc(C#N)cc(C(F)F)c2)OC1(C)C
Appearance
White to off-white crystalline powder
Physical State
Solid
Melting Point
87.0 °C
Boiling Point
288.0 °C
Density
1.35 g/cm³
Water Solubility
1.514E-4 mol/L
Flash Point
135.0 °C
Vapor Pressure
Estimated very low; 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
20
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
2
Ring count
2
Aromatic rings
1
Topological polar surface area
42.25 Ų
Computed LogP
2.8
Structural features
This is a difluoromethylated benzonitrile derivative featuring a boronic ester (pinacolborane) group.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Primarily used as a versatile building block in organic synthesis, particularly for Suzuki-Miyaura cross-coupling reactions to introduce difluoromethylated aryl groups into complex molecular structures for research purposes.
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.
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.
3-(Difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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
Yes
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.
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 RequestSignal word: Danger
Supplier SDS reference cue; confirm supplier documentation before use.
GHS pictograms
Hazard statements: H315, H318, H335
Supplier SDS hazard code reference; confirm full text in supplier documentation.
Precautionary statements: P261, P264, P271, P280, P302+P352, P304+P340+P312, P305+P351+P338, P310, P332+P313, P362, P403+P233, P405, P501
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.