1,3-Diisocyanatobenzene
TL;DR: 1,3-Diisocyanatobenzene (CAS 123-61-5) is a chemical compound with molecular formula C8H4N2O2 and molecular weight 160.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diisocyanatobenzene
Also Known As: 1,3-Phenylene diisocyanate, 1,3-Diisocyanatobenzene, m-Phenylene diisocyanate, Benzene, 1,3-diisocyanato-, Nacconate 400
| Molecular Formula | C8H4N2O2 |
|---|---|
| Molecular Weight | 160.03 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 160.02728 |
| Heavy Atoms | 12 |
| Complexity | 215.0 |
Chemical Identifiers
| CAS Number | 123-61-5 |
|---|---|
| SMILES | C1=CC(=CC(=C1)N=C=O)N=C=O |
| InChIKey | VGHSXKTVMPXHNG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Diisocyanatobenzene (CAS 123-61-5), with molecular formula C8H4N2O2 and molecular weight 160.03 g/mol. IUPAC: 1,3-diisocyanatobenzene.
Chemical Property Profile of 1,3-Diisocyanatobenzene
Property Insights of 1,3-Diisocyanatobenzene
The XLogP value of 3.5 indicates that 1,3-Diisocyanatobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.9 Ų, 1,3-Diisocyanatobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Diisocyanatobenzene 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 1,3-Diisocyanatobenzene?
The CAS number of 1,3-Diisocyanatobenzene is 123-61-5.
What is the molecular formula of 1,3-Diisocyanatobenzene?
The molecular formula of 1,3-Diisocyanatobenzene is C8H4N2O2.
What is the molecular weight of 1,3-Diisocyanatobenzene?
The molecular weight of 1,3-Diisocyanatobenzene is 160.03 g/mol.
Where can I buy 1,3-Diisocyanatobenzene?
You can request a quote for 1,3-Diisocyanatobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Diisocyanatobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Diisocyanatobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.