Research chemical
CAS Number: 52941-80-7
![1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]- molecular structure, CAS 52941-80-7](/structure-images/52941-80-7.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
103705
Exact Mass
595.114088
InChIKey
LZWSYWIGDLCLBE-UHFFFAOYSA-N
IUPAC Name
3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
SMILES String
CCN(CC)C1=CC(=C(C=C1)C2(C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)O2)C4=C(C=C(C=C4)N(C)C)N(C)C)C
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.
1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]- is identified by CAS 52941-80-7, with molecular formula C29H31Cl4N3O2, molecular weight 595.4, InChIKey LZWSYWIGDLCLBE-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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
38
H-bond acceptors
5
H-bond donors
0
Rotatable bonds
7
Ring count
4
Aromatic rings
3
Topological polar surface area
36.02 Ų
Computed LogP
8.05
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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
1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]- (CAS 52941-80-7) is maintained as a commercial cas reference with formula C29H31Cl4N3O2, molecular weight 595. 40 g/mol, PubChem CID 103705.
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.
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.