4,6-Dimethyl-isophthalonitrile
TL;DR: 4,6-Dimethyl-isophthalonitrile (CAS 17309-31-8) is a chemical compound with molecular formula C10H8N2 and molecular weight 156.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,6-dimethylbenzene-1,3-dicarbonitrile
Also Known As: 4,6-dimethyl-isophthalonitrile, 4,6-dimethylisophthalonitrile, 4,6-dimethylbenzene-1,3-dicarbonitrile, 4,6-Dimethyl-isophthalonitril, 1,3-dicyano-4,6-dimethylbenzene
| Molecular Formula | C10H8N2 |
|---|---|
| Molecular Weight | 156.07 g/mol |
| LogP | 2.0468 |
| Topological Polar Surface Area | 47.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 156.06874 |
| Heavy Atoms | 12 |
| Complexity | 356.2752 |
Chemical Identifiers
| CAS Number | 17309-31-8 |
|---|---|
| SMILES | CC1=CC(=C(C=C1C#N)C#N)C |
Product Overview
4,6-Dimethyl-isophthalonitrile (CAS 17309-31-8), with molecular formula C10H8N2 and molecular weight 156.07 g/mol. IUPAC: 4,6-dimethylbenzene-1,3-dicarbonitrile.
Chemical Property Profile of 4,6-Dimethyl-isophthalonitrile
Property Insights of 4,6-Dimethyl-isophthalonitrile
The XLogP value of 2.0468 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,6-Dimethyl-isophthalonitrile. With a topological polar surface area (TPSA) of 47.58 Ų, 4,6-Dimethyl-isophthalonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,6-Dimethyl-isophthalonitrile 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 4,6-Dimethyl-isophthalonitrile?
The CAS number of 4,6-Dimethyl-isophthalonitrile is 17309-31-8.
What is the molecular formula of 4,6-Dimethyl-isophthalonitrile?
The molecular formula of 4,6-Dimethyl-isophthalonitrile is C10H8N2.
What is the molecular weight of 4,6-Dimethyl-isophthalonitrile?
The molecular weight of 4,6-Dimethyl-isophthalonitrile is 156.07 g/mol.
Where can I buy 4,6-Dimethyl-isophthalonitrile?
You can request a quote for 4,6-Dimethyl-isophthalonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,6-Dimethyl-isophthalonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4,6-Dimethyl-isophthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.