Research chemical
CAS Number: 1804406-50-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
134645872
Exact Mass
306.94558
InChIKey
CIBUNEJZNOODFE-UHFFFAOYSA-N
SMILES String
COC(=O)c1cc(Br)cc(C(F)(F)F)c1C#N
Appearance
White to off-white crystalline solid
Physical State
Solid
Melting Point
75.4 °C
Boiling Point
253.3 °C
Density
1.63 g/cm³
Water Solubility
4.204E-5 mol/L
Flash Point
118.2 °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
17
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
1
Ring count
1
Aromatic rings
1
Topological polar surface area
50.09 Ų
Computed LogP
3.13
Structural features
Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate is a research-use chemical with the formula C10H5BrF3NO2 and a molecular weight of 308. 05.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate is primarily used as a chemical intermediate and building block in synthetic organic chemistry.
Documentation needs
Handle Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate in a well-ventilated area or fume hood. Wear appropriate personal protective equipment, including safety goggles, gloves, and a lab coat, to prevent skin and eye contact.
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.
Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate 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
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
HS Code: 292690
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.