己二腈
TL;DR: 己二腈 (CAS 111-69-3) is a chemical compound with molecular formula C6H8N2 and molecular weight 108.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
己二腈
hexanedinitrile
Also Known As: ADIPONITRILE, Hexanedinitrile, 1,4-Dicyanobutane, Adipodinitrile, Adipyldinitrile
| Molecular Formula | C6H8N2 |
|---|---|
| Molecular Weight | 108.07 g/mol |
| LogP | -0.3 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 108.06875 |
| Heavy Atoms | 8 |
| Complexity | 113.0 |
| Melting Point | 2.3 °C |
| Boiling Point | 295.0 °C at 760 mmHg |
| Density | 0.965 at 20.0 °C - Less dense than water; will float |
| Solubility | 50 to 100 mg/mL at 73 °F (NTP, 1992) |
| Flash Point | 93.0 °C |
| Vapor Pressure | 2 mmHg at 118.9 °C |
| Refractive Index | 1.4380 @ 20 °C |
Chemical Identifiers
| CAS Number | 111-69-3 |
|---|---|
| SMILES | C(CCC#N)CC#N |
| InChIKey | BTGRAWJCKBQKAO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
己二腈 (CAS 111-69-3), with molecular formula C6H8N2 and molecular weight 108.07 g/mol. IUPAC: hexanedinitrile.
Chemical Property Profile of 己二腈
Property Insights of 己二腈
The XLogP value of -0.3 indicates that 己二腈 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 47.6 Ų, 己二腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 己二腈 has 0 hydrogen bond donor(s) and 2 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 己二腈?
The CAS number of 己二腈 is 111-69-3.
What is the molecular formula of 己二腈?
The molecular formula of 己二腈 is C6H8N2.
What is the molecular weight of 己二腈?
The molecular weight of 己二腈 is 108.07 g/mol.
Where can I buy 己二腈?
You can request a quote for 己二腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 己二腈?
Yes, KEHONG BIO provides custom synthesis services for 己二腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.