Research chemical
CAS Number: 6503-50-0
acetonitrile molecular structure, CAS 6503-50-0](/structure-images/6503-50-0.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5228062
Exact Mass
530.989553
InChIKey
JREAHXOEWWLWFT-UHFFFAOYSA-N
IUPAC Name
2-[4-oxo-2-(trichloromethyl)-2,3-dihydro-1,3,5-thiadiazin-6-yl]-2-(triphenyl-lambda5-phosphanylidene)acetonitrile
SMILES String
N#CC(C1=NC(=O)NC(C(Cl)(Cl)Cl)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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.
[4-oxo-2-(trichloromethyl)-3,4-dihydro-2H-1,3,5-thiadiazin-6-yl](triphenylphosphoranylidene)acetonitrile is identified by CAS 6503-50-0, with molecular formula C24H17Cl3N3OPS, molecular weight 532.8, InChIKey JREAHXOEWWLWFT-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.
Heavy atom count
33
H-bond acceptors
4
H-bond donors
1
Rotatable bonds
4
Ring count
4
Aromatic rings
3
Topological polar surface area
65.25 Ų
Computed LogP
5.23
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
phosphine ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
Yes
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
[4-oxo-2-(trichloromethyl)-3,4-dihydro-2H-1,3,5-thiadiazin-6-yl](triphenylphosphoranylidene)acetonitrile (CAS 6503-50-0) is maintained as a commercial cas reference with formula C24H17Cl3N3OPS, molecular weight 532. 80 g/mol, PubChem CID 5228062.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, phosphine-ligand motif, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.