Research chemical
CAS Number: 101-68-8
Product details
For laboratory research and professional procurement workflows.
PubChem CID
7570
Exact Mass
250.074228
InChIKey
UPMLOUAZCHDJJD-UHFFFAOYSA-N
IUPAC Name
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILES String
C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O
Melting Point
37–37.22 °C
Refractive Index
1.5906
Autoignition Temp
240.0 °C
XLogP
5.4
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
19
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
4
Ring count
2
Aromatic rings
2
Topological polar surface area
58.86 Ų
Computed LogP
3.21
Structural features
Diphenylmethane diisocyanate (CAS 101-68-8) is an English MolGraph catalog reference, molecular formula C15H10N2O2 and molecular weight 250. 25 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: Cytochrome P450 3A4 (Homo sapiens) — 2 assays; Thyrotropin receptor (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Cytochrome P450 3A4
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.9
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 RequestCatalog 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.
Diphenylmethane diisocyanate 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.
Thyrotropin receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.8
Experimental evidence source: ChEMBL
Source-reported regulatory references are context cues only; they are not registration verdicts, shipment clearance, or compliance advice.
Signal word: Danger
Supplier SDS reference cue; confirm supplier documentation before use.
Hazard statements: H315, H317, H319, H320, H330, H332, H334, H335, H351, H370, H372, H373
Supplier SDS hazard code reference; confirm full text in supplier documentation.
Precautionary statements: P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P308+P316, P316, P317, P318, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
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.