Research chemical
CAS Number: 104799-05-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
39058272
Exact Mass
240.996427
InChIKey
PYFNFPMNERQSOK-UHFFFAOYSA-N
SMILES String
CCOC(=O)c1cc(N=C=S)ccc1Cl
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.
Ethyl 2-chloro-5-isothiocyanatobenzoate is identified by CAS 104799-05-5, with molecular formula C10H8ClNO2S, molecular weight 241.69, InChIKey PYFNFPMNERQSOK-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
3
H-bond donors
0
Rotatable bonds
3
Ring count
1
Aromatic rings
1
Topological polar surface area
38.66 Ų
Computed LogP
3.25
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
Ethyl 2-chloro-5-isothiocyanatobenzoate (CAS 104799-05-5) is maintained as a cataloged research chemical with formula C10H8ClNO2S, molecular weight 241. 69 g/mol, PubChem CID 39058272.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for identity verification, supplier-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle, fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
SDS signal word: Danger; hazard codes: H315, H317, H319, H330, H334, H335; for research use only.
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 Request