6-Nitro-2-toluonitrile
TL;DR: 6-Nitro-2-toluonitrile (CAS 1885-76-3) 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.
2-methyl-6-nitrobenzonitrile
Also Known As: 2-Methyl-6-nitrobenzonitrile, 6-Nitro-2-toluonitrile, 6-Nitro-o-tolunitrile, Benzonitrile, 2-methyl-6-nitro-, o-Tolunitrile, 6-nitro-
| Molecular Formula | C8H6N2O2 |
|---|---|
| Molecular Weight | 162.04 g/mol |
| LogP | 1.8 |
| 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 | 1885-76-3 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)[N+](=O)[O-])C#N |
| InChIKey | BOTPDHNZLRJZOO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
6-Nitro-2-toluonitrile (CAS 1885-76-3), with molecular formula C8H6N2O2 and molecular weight 162.04 g/mol. IUPAC: 2-methyl-6-nitrobenzonitrile.
Chemical Property Profile of 6-Nitro-2-toluonitrile
Property Insights of 6-Nitro-2-toluonitrile
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-Nitro-2-toluonitrile. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-Nitro-2-toluonitrile. Following Lipinski's Rule of Five, 6-Nitro-2-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 6-Nitro-2-toluonitrile?
The CAS number of 6-Nitro-2-toluonitrile is 1885-76-3.
What is the molecular formula of 6-Nitro-2-toluonitrile?
The molecular formula of 6-Nitro-2-toluonitrile is C8H6N2O2.
What is the molecular weight of 6-Nitro-2-toluonitrile?
The molecular weight of 6-Nitro-2-toluonitrile is 162.04 g/mol.
Where can I buy 6-Nitro-2-toluonitrile?
You can request a quote for 6-Nitro-2-toluonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Nitro-2-toluonitrile?
Yes, KEHONG BIO provides custom synthesis services for 6-Nitro-2-toluonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.