4-Methylphthalonitrile
TL;DR: 4-Methylphthalonitrile (CAS 63089-50-9) 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.
4-methylbenzene-1,2-dicarbonitrile
Also Known As: 4-Methylphthalonitrile, 4-methylbenzene-1,2-dicarbonitrile, 3,4-Dicyanotoluene, 1,2-Benzenedicarbonitrile, 4-methyl-, 1,2-Dicyano-4-methylbenzene
| 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 | 352.80597 |
Chemical Identifiers
| CAS Number | 63089-50-9 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C#N)C#N |
Product Overview
4-Methylphthalonitrile (CAS 63089-50-9), with molecular formula C9H6N2 and molecular weight 142.05 g/mol. IUPAC: 4-methylbenzene-1,2-dicarbonitrile.
Chemical Property Profile of 4-Methylphthalonitrile
Property Insights of 4-Methylphthalonitrile
The XLogP value of 1.73838 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylphthalonitrile. With a topological polar surface area (TPSA) of 47.58 Ų, 4-Methylphthalonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methylphthalonitrile 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-Methylphthalonitrile?
The CAS number of 4-Methylphthalonitrile is 63089-50-9.
What is the molecular formula of 4-Methylphthalonitrile?
The molecular formula of 4-Methylphthalonitrile is C9H6N2.
What is the molecular weight of 4-Methylphthalonitrile?
The molecular weight of 4-Methylphthalonitrile is 142.05 g/mol.
Where can I buy 4-Methylphthalonitrile?
You can request a quote for 4-Methylphthalonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylphthalonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylphthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.