2-Nitro-4-toluonitrile
TL;DR: 2-Nitro-4-toluonitrile (CAS 26830-95-5) is a chemical compound with molecular formula C8H6N2O2 and molecular weight 162.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methyl-2-nitrobenzonitrile
Also Known As: 4-Methyl-2-nitrobenzonitrile, 2-Nitro-4-toluonitrile, 2-Nitro-p-tolunitrile, Benzonitrile, 4-methyl-2-nitro-, 3-Nitro-p-tolunitrile
| Molecular Formula | C8H6N2O2 |
|---|---|
| Molecular Weight | 162.04 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 69.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 162.04292 |
| Heavy Atoms | 12 |
| Complexity | 225.0 |
Chemical Identifiers
| CAS Number | 26830-95-5 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C#N)[N+](=O)[O-] |
| InChIKey | QGBSLPHQCUIZKK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Nitro-4-toluonitrile (CAS 26830-95-5), with molecular formula C8H6N2O2 and molecular weight 162.04 g/mol. IUPAC: 4-methyl-2-nitrobenzonitrile.
Chemical Property Profile of 2-Nitro-4-toluonitrile
Property Insights of 2-Nitro-4-toluonitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Nitro-4-toluonitrile. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Nitro-4-toluonitrile. Following Lipinski's Rule of Five, 2-Nitro-4-toluonitrile has 0 hydrogen bond donor(s) and 3 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-Nitro-4-toluonitrile?
The CAS number of 2-Nitro-4-toluonitrile is 26830-95-5.
What is the molecular formula of 2-Nitro-4-toluonitrile?
The molecular formula of 2-Nitro-4-toluonitrile is C8H6N2O2.
What is the molecular weight of 2-Nitro-4-toluonitrile?
The molecular weight of 2-Nitro-4-toluonitrile is 162.04 g/mol.
Where can I buy 2-Nitro-4-toluonitrile?
You can request a quote for 2-Nitro-4-toluonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Nitro-4-toluonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Nitro-4-toluonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.