2-Phenylpropanedinitrile
TL;DR: 2-Phenylpropanedinitrile (CAS 3041-40-5) 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.
2-phenylpropanedinitrile
Also Known As: 2-Phenylmalononitrile, Phenylmalononitrile, 2-phenylpropanedinitrile, Phenyl-malonitril, 2-Phenyl-malononitrile
| Molecular Formula | C9H6N2 |
|---|---|
| Molecular Weight | 142.05 g/mol |
| LogP | 1.6 |
| 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 | 192.0 |
Chemical Identifiers
| CAS Number | 3041-40-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(C#N)C#N |
| InChIKey | OFCTVAYVCDCQDA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Phenylpropanedinitrile (CAS 3041-40-5), with molecular formula C9H6N2 and molecular weight 142.05 g/mol. IUPAC: 2-phenylpropanedinitrile.
Chemical Property Profile of 2-Phenylpropanedinitrile
Property Insights of 2-Phenylpropanedinitrile
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Phenylpropanedinitrile. With a topological polar surface area (TPSA) of 47.6 Ų, 2-Phenylpropanedinitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Phenylpropanedinitrile 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 2-Phenylpropanedinitrile?
The CAS number of 2-Phenylpropanedinitrile is 3041-40-5.
What is the molecular formula of 2-Phenylpropanedinitrile?
The molecular formula of 2-Phenylpropanedinitrile is C9H6N2.
What is the molecular weight of 2-Phenylpropanedinitrile?
The molecular weight of 2-Phenylpropanedinitrile is 142.05 g/mol.
Where can I buy 2-Phenylpropanedinitrile?
You can request a quote for 2-Phenylpropanedinitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Phenylpropanedinitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Phenylpropanedinitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.