Research chemical
CAS Number: 101-27-9
Product details
For laboratory research and professional procurement workflows.
PubChem CID
7551
Exact Mass
257.001034
InChIKey
MCOQHIWZJUDQIC-UHFFFAOYSA-N
IUPAC Name
4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
SMILES String
C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl
Melting Point
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.
Barban is identified by CAS 101-27-9, with molecular formula C11H9Cl2NO2, molecular weight 258.1, InChIKey MCOQHIWZJUDQIC-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Thyroid hormone receptor beta. These records do not establish therapeutic efficacy or clinical use.
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.
72.44–76
Density
1.4 g/cm³
Flash Point
50.0 °C
XLogP
3.2
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
16
H-bond acceptors
3
H-bond donors
1
Rotatable bonds
2
Ring count
1
Aromatic rings
1
Topological polar surface area
38.33 Ų
Computed LogP
3.13
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
Barban (CAS 101-27-9) is an English MolGraph catalog reference, molecular formula C11H9Cl2NO2 and molecular weight 258. 10 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, 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.
ChEMBL reports experimental activity evidence for: Thyroid hormone receptor beta (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Thyroid hormone receptor beta
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 6.1
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
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 RequestPurity and pack size confirmation: By request
Availability and lead time review: Confirmed by RFQ
Shipment documentation review: By request
For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference