1,3-Benzenediacetonitrile
TL;DR: 1,3-Benzenediacetonitrile (CAS 626-22-2) is a chemical compound with molecular formula C10H8N2 and molecular weight 156.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-(cyanomethyl)phenyl]acetonitrile
Also Known As: 1,3-Phenylenediacetonitrile, 1,3-Benzenediacetonitrile, m-Benzenediacetonitrile, m-Phenylenediacetonitrile, m-Xylylene dicyanide
| Molecular Formula | C10H8N2 |
|---|---|
| Molecular Weight | 156.07 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 156.06874 |
| Heavy Atoms | 12 |
| Complexity | 203.0 |
Chemical Identifiers
| CAS Number | 626-22-2 |
|---|---|
| SMILES | C1=CC(=CC(=C1)CC#N)CC#N |
| InChIKey | GRPFZJNUYXIVSL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Benzenediacetonitrile (CAS 626-22-2), with molecular formula C10H8N2 and molecular weight 156.07 g/mol. IUPAC: 2-[3-(cyanomethyl)phenyl]acetonitrile.
Chemical Property Profile of 1,3-Benzenediacetonitrile
Property Insights of 1,3-Benzenediacetonitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzenediacetonitrile. With a topological polar surface area (TPSA) of 47.6 Ų, 1,3-Benzenediacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzenediacetonitrile 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 1,3-Benzenediacetonitrile?
The CAS number of 1,3-Benzenediacetonitrile is 626-22-2.
What is the molecular formula of 1,3-Benzenediacetonitrile?
The molecular formula of 1,3-Benzenediacetonitrile is C10H8N2.
What is the molecular weight of 1,3-Benzenediacetonitrile?
The molecular weight of 1,3-Benzenediacetonitrile is 156.07 g/mol.
Where can I buy 1,3-Benzenediacetonitrile?
You can request a quote for 1,3-Benzenediacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzenediacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzenediacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.