3,5-Dimethylbenzonitrile
TL;DR: 3,5-Dimethylbenzonitrile (CAS 22445-42-7) is a chemical compound with molecular formula C9H9N and molecular weight 131.0735 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,5-dimethylbenzonitrile
Also Known As: 3,5-Dimethylbenzonitrile, 3,5-Dimethyl benzonitrile, Benzonitrile, 3,5-dimethyl-, 3.5-Dimethylbenzonitrile, 3,5-Dimethyl-benzonitrile
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H9N |
| Molecular Weight | 131.0735 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 131.0735 Da |
| Heavy Atoms | 10 |
| Complexity | 143.0 |
| SMILES | CC1=CC(=CC(=C1)C#N)C |
| InChIKey | YFKRLZLGVDDKAL-UHFFFAOYSA-N |
Chemical Property Profile of 3,5-Dimethylbenzonitrile
Property Insights of 3,5-Dimethylbenzonitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5-Dimethylbenzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3,5-Dimethylbenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5-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
What is the CAS number of 3,5-Dimethylbenzonitrile?
The CAS number of 3,5-Dimethylbenzonitrile is 22445-42-7.
What is the molecular formula of 3,5-Dimethylbenzonitrile?
The molecular formula of 3,5-Dimethylbenzonitrile is C9H9N.
What is the molecular weight of 3,5-Dimethylbenzonitrile?
The molecular weight of 3,5-Dimethylbenzonitrile is 131.0735 g/mol.
Where can I buy 3,5-Dimethylbenzonitrile?
You can request a quote for 3,5-Dimethylbenzonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,5-Dimethylbenzonitrile?
Yes, CoreyChem provides custom synthesis services for 3,5-Dimethylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.