Research chemical
CAS Number: 54049-93-3
![Phosphonic acid, [(3-cyanophenyl)methyl]-, diethyl ester molecular structure, CAS 54049-93-3](/structure-images/54049-93-3.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
21466817
Exact Mass
253.08678
InChIKey
ZPUYDPWWJCNLFT-UHFFFAOYSA-N
IUPAC Name
3-(diethoxyphosphorylmethyl)benzonitrile
SMILES String
CCOP(=O)(Cc1cccc(C#N)c1)OCC
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.
Phosphonic acid, [(3-cyanophenyl)methyl]-, diethyl ester is identified by CAS 54049-93-3, with molecular formula C12H16NO3P, molecular weight 253.23, InChIKey ZPUYDPWWJCNLFT-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
17
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
6
Ring count
1
Aromatic rings
1
Topological polar surface area
59.32 Ų
Computed LogP
3.32
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
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
Phosphonic acid, [(3-cyanophenyl)methyl]-, diethyl ester (CAS 54049-93-3) is maintained as a commercial cas reference with formula C12H16NO3P, molecular weight 253. 23 g/mol, PubChem CID 21466817.
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, fragment-like structure profile, lead-like structure 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.