Research chemical
CAS Number: 450412-25-6
Product details
For laboratory research and professional procurement workflows.
PubChem CID
10339899
Exact Mass
381.90654
InChIKey
HOCGUGMQWQQTLC-UHFFFAOYSA-N
IUPAC Name
tert-butyl 5-bromo-2-iodobenzoate
SMILES String
CC(C)(C)OC(=O)c1cc(Br)ccc1I
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
5-Bromo-2-iodobenzoic acid tert-butyl ester is identified by CAS 450412-25-6, with molecular formula C11H12BrIO2, molecular weight 383.02, InChIKey HOCGUGMQWQQTLC-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
2
H-bond donors
0
Rotatable bonds
1
Ring count
1
Aromatic rings
1
Topological polar surface area
26.3 Ų
Computed LogP
4.01
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
other structure rule
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
5-Bromo-2-iodobenzoic acid tert-butyl ester (CAS 450412-25-6) is maintained as a commercial cas reference with formula C11H12BrIO2, molecular weight 383. 02 g/mol, PubChem CID 10339899.
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 drug-like rule 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.