Toluene 2,6-Diisocyanate
TL;DR: Toluene 2,6-Diisocyanate (CAS 91-08-7) is a chemical compound with molecular formula C9H6N2O2 and molecular weight 174.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diisocyanato-2-methylbenzene
Also Known As: 2,6-Diisocyanatotoluene, Toluene-2,6-diisocyanate, Toluene 2,6-diisocyanate, 1,3-Diisocyanato-2-methylbenzene, m-Tolylene diisocyanate
| Molecular Formula | C9H6N2O2 |
|---|---|
| Molecular Weight | 174.04 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 174.04292 |
| Heavy Atoms | 13 |
| Complexity | 239.0 |
| Melting Point | 68 to 22.2 °C for a 80% 2,4:20% 2,6 TDI mixture |
| Boiling Point | 264 to 132.8 °C at 18 mmHg |
| Density | 1.22 at 25.0 °C for a 80% 2,4:20% 2,6 TDI mixture |
| Solubility | Reaction (NTP, 1992) |
| Flash Point | 132.2 °C for a 80% 2,4:20% 2,6 TDI mixture |
| Vapor Pressure | 0.5 mmHg at 25.0 °C for a 80% 2,4:20% 2,6 TDI mixture |
| Refractive Index | 1.5708 at 20 °C |
Chemical Identifiers
| CAS Number | 91-08-7 |
|---|---|
| SMILES | CC1=C(C=CC=C1N=C=O)N=C=O |
| InChIKey | RUELTTOHQODFPA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Toluene 2,6-Diisocyanate (CAS 91-08-7), with molecular formula C9H6N2O2 and molecular weight 174.04 g/mol. IUPAC: 1,3-diisocyanato-2-methylbenzene.
Chemical Property Profile of Toluene 2,6-Diisocyanate
Property Insights of Toluene 2,6-Diisocyanate
The XLogP value of 3.9 indicates that Toluene 2,6-Diisocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.9 Ų, Toluene 2,6-Diisocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Toluene 2,6-Diisocyanate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Toluene 2,6-Diisocyanate?
The CAS number of Toluene 2,6-Diisocyanate is 91-08-7.
What is the molecular formula of Toluene 2,6-Diisocyanate?
The molecular formula of Toluene 2,6-Diisocyanate is C9H6N2O2.
What is the molecular weight of Toluene 2,6-Diisocyanate?
The molecular weight of Toluene 2,6-Diisocyanate is 174.04 g/mol.
Where can I buy Toluene 2,6-Diisocyanate?
You can request a quote for Toluene 2,6-Diisocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Toluene 2,6-Diisocyanate?
Yes, KEHONG BIO provides custom synthesis services for Toluene 2,6-Diisocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.