3-Nitro-2,6-xylenol
TL;DR: 3-Nitro-2,6-xylenol (CAS 6994-63-4) is a chemical compound with molecular formula C8H9NO3 and molecular weight 167.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,6-dimethyl-3-nitrophenol
Also Known As: 2,6-dimethyl-3-nitrophenol, 3-Nitro-2,6-xylenol, Nitroxylenole, 2,6-dimethyl-3-nitro phenol, 2,6-dimethyl-3-nitro-phenol
| Molecular Formula | C8H9NO3 |
|---|---|
| Molecular Weight | 167.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 66.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 167.05824 |
| Heavy Atoms | 12 |
| Complexity | 178.0 |
Chemical Identifiers
| CAS Number | 6994-63-4 |
|---|---|
| SMILES | CC1=C(C(=C(C=C1)[N+](=O)[O-])C)O |
| InChIKey | TZASZCQVZPLXHP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Nitro-2,6-xylenol (CAS 6994-63-4), with molecular formula C8H9NO3 and molecular weight 167.06 g/mol. IUPAC: 2,6-dimethyl-3-nitrophenol.
Chemical Property Profile of 3-Nitro-2,6-xylenol
Property Insights of 3-Nitro-2,6-xylenol
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitro-2,6-xylenol. The TPSA of 66.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitro-2,6-xylenol. Following Lipinski's Rule of Five, 3-Nitro-2,6-xylenol has 1 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 3-Nitro-2,6-xylenol?
The CAS number of 3-Nitro-2,6-xylenol is 6994-63-4.
What is the molecular formula of 3-Nitro-2,6-xylenol?
The molecular formula of 3-Nitro-2,6-xylenol is C8H9NO3.
What is the molecular weight of 3-Nitro-2,6-xylenol?
The molecular weight of 3-Nitro-2,6-xylenol is 167.06 g/mol.
Where can I buy 3-Nitro-2,6-xylenol?
You can request a quote for 3-Nitro-2,6-xylenol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitro-2,6-xylenol?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitro-2,6-xylenol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.