2-Ethylbenzonitrile
TL;DR: 2-Ethylbenzonitrile (CAS 3532-41-0) is a chemical compound with molecular formula CCC1=CC=CC=C1C#N and molecular weight 131.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-ethylbenzonitrile
Also Known As: 2-Ethylbenzonitrile, o-Ethylbenzonitrile, ethylcyanobenzene, Benzonitrile, 2-ethyl-, 2-Ethylbenzonitrile #
| Molecular Formula | CCC1=CC=CC=C1C#N |
|---|---|
| Molecular Weight | 131.07 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 131.0735 |
| Heavy Atoms | 10 |
| Complexity | 142.0 |
Chemical Identifiers
| CAS Number | 3532-41-0 |
|---|---|
| SMILES | CCC1=CC=CC=C1C#N |
| InChIKey | UZDXATQPJOOHQJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Ethylbenzonitrile (CAS 3532-41-0), with molecular formula CCC1=CC=CC=C1C#N and molecular weight 131.07 g/mol. IUPAC: 2-ethylbenzonitrile.
Chemical Property Profile of 2-Ethylbenzonitrile
Property Insights of 2-Ethylbenzonitrile
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Ethylbenzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 2-Ethylbenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Ethylbenzonitrile 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-Ethylbenzonitrile?
The CAS number of 2-Ethylbenzonitrile is 3532-41-0.
What is the molecular formula of 2-Ethylbenzonitrile?
The molecular formula of 2-Ethylbenzonitrile is CCC1=CC=CC=C1C#N.
What is the molecular weight of 2-Ethylbenzonitrile?
The molecular weight of 2-Ethylbenzonitrile is 131.07 g/mol.
Where can I buy 2-Ethylbenzonitrile?
You can request a quote for 2-Ethylbenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Ethylbenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Ethylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.