Research chemical
CAS Number: 1001569-47-6
Product details
For laboratory research and professional procurement workflows.
PubChem CID
24946218
Exact Mass
225.061221
InChIKey
STVGQXUUBQCTLK-UHFFFAOYSA-N
IUPAC Name
1-(isothiocyanatomethyl)-3-phenylbenzene
SMILES String
S=C=NCc1cccc(-c2ccccc2)c1
No physical property values available.
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.
3-Phenylbenzyl isothiocyanate is identified by CAS 1001569-47-6, with molecular formula C14H11NS, molecular weight 225.31, InChIKey STVGQXUUBQCTLK-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.
XLogP
4.8
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
16
H-bond acceptors
1
H-bond donors
0
Rotatable bonds
3
Ring count
2
Aromatic rings
2
Topological polar surface area
12.36 Ų
Computed LogP
3.96
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
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
3-Phenylbenzyl isothiocyanate (CAS 1001569-47-6) is an English MolGraph catalog reference, molecular formula C14H11NS and molecular weight 225. 31 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, synthetic chemistry workflows, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
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 Request