Research chemical
CAS Number: 381165-88-4
![1-[2-(difluoromethoxy)phenyl]-2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one; 2,4,6-trinitrophenol molecular structure, CAS 381165-88-4](/structure-images/381165-88-4.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
16239863
Exact Mass
577.071505
InChIKey
SSOJPGMHLFZUKC-UHFFFAOYSA-N
IUPAC Name
1-[2-(difluoromethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;2,4,6-trinitrophenol
SMILES String
Cn1c(SCC(=O)c2ccccc2OC(F)F)nc2ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])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.
1-[2-(difluoromethoxy)phenyl]-2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one; 2,4,6-trinitrophenol is identified by CAS 381165-88-4, with molecular formula C23H17F2N5O9S, molecular weight 577.5, InChIKey SSOJPGMHLFZUKC-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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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
40
H-bond acceptors
14
H-bond donors
1
Rotatable bonds
9
Ring count
4
Aromatic rings
4
Topological polar surface area
193.77 Ų
Computed LogP
5.27
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-[2-(difluoromethoxy)phenyl]-2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one; 2,4,6-trinitrophenol (CAS 381165-88-4) is maintained as a commercial cas reference with formula C23H17F2N5O9S, molecular weight 577. 50 g/mol, PubChem CID 16239863.
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.