2,5-Dimethylbenzyl cyanide
TL;DR: 2,5-Dimethylbenzyl cyanide (CAS 16213-85-7) is a chemical compound with molecular formula C10H11N and molecular weight 145.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2,5-dimethylphenyl)acetonitrile
Also Known As: 2,5-Dimethylphenylacetonitrile, 2-(2,5-dimethylphenyl)acetonitrile, 2,5-Dimethylbenzyl cyanide, Benzeneacetonitrile, 2,5-dimethyl-, (2,5-Xylyl)acetonitrile
| Molecular Formula | C10H11N |
|---|---|
| Molecular Weight | 145.09 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 145.08914 |
| Heavy Atoms | 11 |
| Complexity | 165.0 |
Chemical Identifiers
| CAS Number | 16213-85-7 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C)CC#N |
| InChIKey | HCELORQTHSKCQL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,5-Dimethylbenzyl cyanide (CAS 16213-85-7), with molecular formula C10H11N and molecular weight 145.09 g/mol. IUPAC: 2-(2,5-dimethylphenyl)acetonitrile.
Chemical Property Profile of 2,5-Dimethylbenzyl cyanide
Property Insights of 2,5-Dimethylbenzyl cyanide
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,5-Dimethylbenzyl cyanide. With a topological polar surface area (TPSA) of 23.8 Ų, 2,5-Dimethylbenzyl cyanide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,5-Dimethylbenzyl cyanide 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 2,5-Dimethylbenzyl cyanide?
The CAS number of 2,5-Dimethylbenzyl cyanide is 16213-85-7.
What is the molecular formula of 2,5-Dimethylbenzyl cyanide?
The molecular formula of 2,5-Dimethylbenzyl cyanide is C10H11N.
What is the molecular weight of 2,5-Dimethylbenzyl cyanide?
The molecular weight of 2,5-Dimethylbenzyl cyanide is 145.09 g/mol.
Where can I buy 2,5-Dimethylbenzyl cyanide?
You can request a quote for 2,5-Dimethylbenzyl cyanide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,5-Dimethylbenzyl cyanide?
Yes, KEHONG BIO provides custom synthesis services for 2,5-Dimethylbenzyl cyanide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.