Research chemical
CAS Number: 5029-46-9
Product details
For laboratory research and professional procurement workflows.
PubChem CID
21126
Exact Mass
223.007664
InChIKey
ALYGFHXDFBTXMD-UHFFFAOYSA-N
IUPAC Name
4,4,4-trinitrobutanoic acid
SMILES String
C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O
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.
4,4,4-Trinitrobutyric acid is identified by CAS 5029-46-9, with molecular formula C4H5N3O8, molecular weight 223.1, InChIKey ALYGFHXDFBTXMD-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
15
H-bond acceptors
11
H-bond donors
1
Rotatable bonds
6
Ring count
0
Aromatic rings
0
Topological polar surface area
166.72 Ų
Computed LogP
-0.66
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
organic nitrogen ligand candidate
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
No
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
4,4,4-Trinitrobutyric acid (CAS 5029-46-9) is maintained as a commercial cas reference with formula C4H5N3O8, molecular weight 223. 10 g/mol, PubChem CID 21126.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
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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.