Research chemical
CAS Number: 113504-93-1
Product details
For laboratory research and professional procurement workflows.
PubChem CID
123593
Exact Mass
179.0041
InChIKey
UVVSPZKAEJHDCY-UHFFFAOYSA-N
IUPAC Name
5-isothiocyanato-1,3-benzodioxole
SMILES String
C1OC2=C(O1)C=C(C=C2)N=C=S
Appearance
Solid
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
12
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
1
Ring count
2
Aromatic rings
1
Topological polar surface area
30.82 Ų
Computed LogP
2.15
Structural features
1,3-Benzodioxole, 5-isothiocyanato- (CAS 113504-93-1) is maintained as a cataloged research chemical with formula C8H5NO2S, molecular weight 179. 20 g/mol, PubChem CID 123593.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for identity verification, package-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: H314, H318, H315, H331, H335; 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.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestCatalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement notes
MolGraph uses public price and availability evidence as a starting point, then confirms current stock, quotation, COA/SDS, lot specification, lead time, and shipment documentation before final acceptance.
Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Final quote depends on quantity, lead time, destination, and supplier confirmation.
1,3-Benzodioxole, 5-isothiocyanato- is listed as in-stock / available for research-use sourcing review. Final availability, lot specification, and lead time are confirmed by RFQ.
The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.
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.
Shipment review: Required
Certificate of Analysis (COA): By request
Supplier Safety Data Sheet (SDS): By request
Purity 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
Additional text reference cues are not available for this catalog entry.
Non-public references are shown as text only and do not imply equivalence, availability, or shared use.