3-(Cyanomethyl)benzonitrile
TL;DR: 3-(Cyanomethyl)benzonitrile (CAS 16532-78-8) 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.
3-(cyanomethyl)benzonitrile
Also Known As: 3-(Cyanomethyl)benzonitrile, 3-Cyanophenylacetonitrile, 3-Cyanbenzylcyanide, Benzeneacetonitrile, 3-cyano-, 3-Cyanobenzeneacetonitrile
| Molecular Formula | C9H6N2 |
|---|---|
| Molecular Weight | 142.05 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 142.0531 |
| Heavy Atoms | 11 |
| Complexity | 214.0 |
Chemical Identifiers
| CAS Number | 16532-78-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C#N)CC#N |
| InChIKey | OQKZSMMMKYJQJP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Cyanomethyl)benzonitrile (CAS 16532-78-8), with molecular formula C9H6N2 and molecular weight 142.05 g/mol. IUPAC: 3-(cyanomethyl)benzonitrile.
Chemical Property Profile of 3-(Cyanomethyl)benzonitrile
Property Insights of 3-(Cyanomethyl)benzonitrile
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Cyanomethyl)benzonitrile. With a topological polar surface area (TPSA) of 47.6 Ų, 3-(Cyanomethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Cyanomethyl)benzonitrile 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 3-(Cyanomethyl)benzonitrile?
The CAS number of 3-(Cyanomethyl)benzonitrile is 16532-78-8.
What is the molecular formula of 3-(Cyanomethyl)benzonitrile?
The molecular formula of 3-(Cyanomethyl)benzonitrile is C9H6N2.
What is the molecular weight of 3-(Cyanomethyl)benzonitrile?
The molecular weight of 3-(Cyanomethyl)benzonitrile is 142.05 g/mol.
Where can I buy 3-(Cyanomethyl)benzonitrile?
You can request a quote for 3-(Cyanomethyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Cyanomethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Cyanomethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.