5-Methylisophthalonitrile
TL;DR: 5-Methylisophthalonitrile (CAS 39718-07-5) is a chemical compound with molecular formula C9H6N2 and molecular weight 142.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methylbenzene-1,3-dicarbonitrile
Also Known As: 3,5-Dicyanotoluene, 5-Methylisophthalonitrile, 5-methylbenzene-1,3-dicarbonitrile, 5-Methyl-isophthalonitrile, 5-methyl-1,3-benzenedicarbonitrile
| Molecular Formula | C9H6N2 |
|---|---|
| Molecular Weight | 142.05 g/mol |
| LogP | 1.73838 |
| Topological Polar Surface Area | 47.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 142.0531 |
| Heavy Atoms | 11 |
| Complexity | 320.55597 |
Chemical Identifiers
| CAS Number | 39718-07-5 |
|---|---|
| SMILES | CC1=CC(=CC(=C1)C#N)C#N |
Product Overview
5-Methylisophthalonitrile (CAS 39718-07-5), with molecular formula C9H6N2 and molecular weight 142.05 g/mol. IUPAC: 5-methylbenzene-1,3-dicarbonitrile.
Chemical Property Profile of 5-Methylisophthalonitrile
Property Insights of 5-Methylisophthalonitrile
The XLogP value of 1.73838 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Methylisophthalonitrile. With a topological polar surface area (TPSA) of 47.58 Ų, 5-Methylisophthalonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Methylisophthalonitrile 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 5-Methylisophthalonitrile?
The CAS number of 5-Methylisophthalonitrile is 39718-07-5.
What is the molecular formula of 5-Methylisophthalonitrile?
The molecular formula of 5-Methylisophthalonitrile is C9H6N2.
What is the molecular weight of 5-Methylisophthalonitrile?
The molecular weight of 5-Methylisophthalonitrile is 142.05 g/mol.
Where can I buy 5-Methylisophthalonitrile?
You can request a quote for 5-Methylisophthalonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Methylisophthalonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Methylisophthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.