3,4-Dinitrobenzyl alcohol
TL;DR: 3,4-Dinitrobenzyl alcohol (CAS 79544-31-3) is a chemical compound with molecular formula C7H6N2O5 and molecular weight 198.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,4-dinitrophenyl)methanol
Also Known As: (3,4-Dinitrophenyl)methanol, 3,4-Dinitrobenzyl alcohol, Benzenemethanol, 3,4-dinitro-, 3,4-dinitroBenzenemethanol, 3,4-Dinitrobenzylalcohol
| Molecular Formula | C7H6N2O5 |
|---|---|
| Molecular Weight | 198.03 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 198.02766 |
| Heavy Atoms | 14 |
| Complexity | 233.0 |
Chemical Identifiers
| CAS Number | 79544-31-3 |
|---|---|
| SMILES | C1=CC(=C(C=C1CO)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | GALBVKDHQBDIJR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-Dinitrobenzyl alcohol (CAS 79544-31-3), with molecular formula C7H6N2O5 and molecular weight 198.03 g/mol. IUPAC: (3,4-dinitrophenyl)methanol.
Chemical Property Profile of 3,4-Dinitrobenzyl alcohol
Property Insights of 3,4-Dinitrobenzyl alcohol
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-Dinitrobenzyl alcohol. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4-Dinitrobenzyl alcohol. Following Lipinski's Rule of Five, 3,4-Dinitrobenzyl alcohol has 1 hydrogen bond donor(s) and 5 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 3,4-Dinitrobenzyl alcohol?
The CAS number of 3,4-Dinitrobenzyl alcohol is 79544-31-3.
What is the molecular formula of 3,4-Dinitrobenzyl alcohol?
The molecular formula of 3,4-Dinitrobenzyl alcohol is C7H6N2O5.
What is the molecular weight of 3,4-Dinitrobenzyl alcohol?
The molecular weight of 3,4-Dinitrobenzyl alcohol is 198.03 g/mol.
Where can I buy 3,4-Dinitrobenzyl alcohol?
You can request a quote for 3,4-Dinitrobenzyl alcohol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Dinitrobenzyl alcohol?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Dinitrobenzyl alcohol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.