1,4-Diisocyanatobenzene
TL;DR: 1,4-Diisocyanatobenzene (CAS 104-49-4) 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.
1,4-diisocyanatobenzene
Also Known As: 1,4-Phenylene diisocyanate, 1,4-Diisocyanatobenzene, p-Phenylene diisocyanate, p-Phenylene isocyanate, BENZENE, 1,4-DIISOCYANATO-
| 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 | 205.0 |
| Melting Point | 93.9 °C |
| Boiling Point | 260.0 °C at 760 mmHg |
| Density | 1.17 at 100.0 °C |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
| Flash Point | greater than 98.9 °C |
| Vapor Pressure | less than 0.006 mmHg at 20.0 °C |
Chemical Identifiers
| CAS Number | 104-49-4 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=O)N=C=O |
| InChIKey | ALQLPWJFHRMHIU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4-Diisocyanatobenzene (CAS 104-49-4), with molecular formula C8H4N2O2 and molecular weight 160.03 g/mol. IUPAC: 1,4-diisocyanatobenzene.
Chemical Property Profile of 1,4-Diisocyanatobenzene
Property Insights of 1,4-Diisocyanatobenzene
The XLogP value of 3.5 indicates that 1,4-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, 1,4-Diisocyanatobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,4-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 1,4-Diisocyanatobenzene?
The CAS number of 1,4-Diisocyanatobenzene is 104-49-4.
What is the molecular formula of 1,4-Diisocyanatobenzene?
The molecular formula of 1,4-Diisocyanatobenzene is C8H4N2O2.
What is the molecular weight of 1,4-Diisocyanatobenzene?
The molecular weight of 1,4-Diisocyanatobenzene is 160.03 g/mol.
Where can I buy 1,4-Diisocyanatobenzene?
You can request a quote for 1,4-Diisocyanatobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Diisocyanatobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Diisocyanatobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.