六亚甲基二异氰酸酯
TL;DR: 六亚甲基二异氰酸酯 (CAS 822-06-0) is a chemical compound with molecular formula C8H12N2O2 and molecular weight 168.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
六亚甲基二异氰酸酯
1,6-diisocyanatohexane
Also Known As: 1,6-Diisocyanatohexane, HEXAMETHYLENE DIISOCYANATE, HMDI, Hexane, 1,6-diisocyanato-, 1,6-Hexamethylene diisocyanate
| Molecular Formula | C8H12N2O2 |
|---|---|
| Molecular Weight | 168.09 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 168.08987 |
| Heavy Atoms | 12 |
| Complexity | 169.0 |
| Melting Point | -55.0 °C |
| Boiling Point | 255.0 °C at 760 mmHg |
| Density | 1.0528 at 20.0 °C |
| Solubility | Reacts with water (NTP, 1992) |
| Flash Point | 140.0 °C |
| Vapor Pressure | 0.05 mmHg at 23.9 °C |
| Refractive Index | 1.4585 at 20 °C |
Chemical Identifiers
| CAS Number | 822-06-0 |
|---|---|
| SMILES | C(CCCN=C=O)CCN=C=O |
| InChIKey | RRAMGCGOFNQTLD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
六亚甲基二异氰酸酯 (CAS 822-06-0), with molecular formula C8H12N2O2 and molecular weight 168.09 g/mol. IUPAC: 1,6-diisocyanatohexane.
Chemical Property Profile of 六亚甲基二异氰酸酯
Property Insights of 六亚甲基二异氰酸酯
The XLogP value of 3.2 indicates that 六亚甲基二异氰酸酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.9 Ų, 六亚甲基二异氰酸酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 六亚甲基二异氰酸酯 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 六亚甲基二异氰酸酯?
The CAS number of 六亚甲基二异氰酸酯 is 822-06-0.
What is the molecular formula of 六亚甲基二异氰酸酯?
The molecular formula of 六亚甲基二异氰酸酯 is C8H12N2O2.
What is the molecular weight of 六亚甲基二异氰酸酯?
The molecular weight of 六亚甲基二异氰酸酯 is 168.09 g/mol.
Where can I buy 六亚甲基二异氰酸酯?
You can request a quote for 六亚甲基二异氰酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 六亚甲基二异氰酸酯?
Yes, KEHONG BIO provides custom synthesis services for 六亚甲基二异氰酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.