2,6-Dimethylbenzonitrile
TL;DR: 2,6-Dimethylbenzonitrile (CAS 6575-13-9) is a chemical compound with molecular formula C9H9N and molecular weight 131.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,6-dimethylbenzonitrile
Also Known As: 2,6-Dimethylbenzonitrile, null, m-Xylyl cyanide, Benzonitrile, 2,6-dimethyl-, 2-Cyano-m-xylene
| Molecular Formula | C9H9N |
|---|---|
| Molecular Weight | 131.07 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 131.0735 |
| Heavy Atoms | 10 |
| Complexity | 143.0 |
Chemical Identifiers
| CAS Number | 6575-13-9 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)C)C#N |
| InChIKey | QSACPWSIIRFHHR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,6-Dimethylbenzonitrile (CAS 6575-13-9), with molecular formula C9H9N and molecular weight 131.07 g/mol. IUPAC: 2,6-dimethylbenzonitrile.
Chemical Property Profile of 2,6-Dimethylbenzonitrile
Property Insights of 2,6-Dimethylbenzonitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,6-Dimethylbenzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 2,6-Dimethylbenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,6-Dimethylbenzonitrile has 0 hydrogen bond donor(s) and 1 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 2,6-Dimethylbenzonitrile?
The CAS number of 2,6-Dimethylbenzonitrile is 6575-13-9.
What is the molecular formula of 2,6-Dimethylbenzonitrile?
The molecular formula of 2,6-Dimethylbenzonitrile is C9H9N.
What is the molecular weight of 2,6-Dimethylbenzonitrile?
The molecular weight of 2,6-Dimethylbenzonitrile is 131.07 g/mol.
Where can I buy 2,6-Dimethylbenzonitrile?
You can request a quote for 2,6-Dimethylbenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-Dimethylbenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2,6-Dimethylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.