Research chemical
CAS Number: 622-78-6
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2346
Exact Mass
149.02992
InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N
IUPAC Name
isothiocyanatomethylbenzene
SMILES String
C1=CC=C(C=C1)CN=C=S
Melting Point
41.0 °C
Boiling Point
242–243 °C
Density
1.12 g/cm³
Water Solubility
0.109 mol/L
Refractive Index
1.6
XLogP
3.2
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
10
H-bond acceptors
1
H-bond donors
0
Rotatable bonds
2
Ring count
1
Aromatic rings
1
Topological polar surface area
12.36 Ų
Computed LogP
2.29
Structural features
Benzyl Isothiocyanate (CAS 622-78-6) is listed in the Advanced Chemicals portfolio, with molecular formula C8H7NS and molecular weight 149. 21 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Intended for research building-block and synthetic chemistry workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
SDS signal word: Danger; hazard codes: H302, H312, H315, H319, H332, H334; For research use only.
ChEMBL reports experimental activity evidence for: Transient receptor potential cation channel subfamily A member 1 (Homo sapiens) — 7 assays; Macrophage migration inhibitory factor (Homo sapiens) — 5 assays; Nuclear receptor ROR-gamma (Mus musculus) — 2 assays; Cytochrome P450 3A4 (Homo sapiens) — 2 assays; Glutathione S-transferase kappa 1 (Homo sapiens) — 6 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
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.
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.
Benzyl Isothiocyanate 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
No
Drug-like structure rule
No
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.
Transient receptor potential cation channel subfamily A member 1
Homo sapiens · SINGLE PROTEIN · 7 qualifying assays · 3 documents · best pChEMBL 6.6
Experimental evidence source: ChEMBL
Macrophage migration inhibitory factor
Homo sapiens · SINGLE PROTEIN · 5 qualifying assays · 3 documents · best pChEMBL 6.28
Experimental evidence source: ChEMBL
Nuclear receptor ROR-gamma
Mus musculus · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.25
Experimental evidence source: ChEMBL
Cytochrome P450 3A4
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.6
Experimental evidence source: ChEMBL
Glutathione S-transferase kappa 1
Homo sapiens · SINGLE PROTEIN · 6 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
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 RequestSignal word: Danger
Supplier SDS reference cue; confirm supplier documentation before use.
Hazard statements: H302, H312, H332, H315, H319, H334, H335
Supplier SDS hazard code reference; confirm full text in supplier documentation.
Precautionary statements: P280, P301+P312, P330, P302+P352, P312, P305+P351+P338
Supplier SDS precautionary code reference; confirm full text in supplier documentation.
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.