3,4-Dinitrotoluene
TL;DR: 3,4-Dinitrotoluene (CAS 610-39-9) is a chemical compound with molecular formula C7H6N2O4 and molecular weight 182.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methyl-1,2-dinitrobenzene
Also Known As: 3,4-DINITROTOLUENE, 4-Methyl-1,2-dinitrobenzene, Toluene, 3,4-dinitro-, 3,4-DNT, 3,4-Dinitrotoluol
| Molecular Formula | C7H6N2O4 |
|---|---|
| Molecular Weight | 182.03 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 91.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 182.03276 |
| Heavy Atoms | 13 |
| Complexity | 220.0 |
| Melting Point | 61.0 °C |
| Boiling Point | 336.9 °C /extrapolated/ |
| Density | 1.2594 at 111.0 °C |
| Solubility | Soluble in ethanol and carbon disulfide; slightly soluble in chloroform |
| Flash Point | 206.7 °C (est.) |
| Vapor Pressure | 0.000397 [mmHg] |
Chemical Identifiers
| CAS Number | 610-39-9 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | INYDMNPNDHRJQJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-Dinitrotoluene (CAS 610-39-9), with molecular formula C7H6N2O4 and molecular weight 182.03 g/mol. IUPAC: 4-methyl-1,2-dinitrobenzene.
Chemical Property Profile of 3,4-Dinitrotoluene
Property Insights of 3,4-Dinitrotoluene
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-Dinitrotoluene. The TPSA of 91.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4-Dinitrotoluene. Following Lipinski's Rule of Five, 3,4-Dinitrotoluene has 0 hydrogen bond donor(s) and 4 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-Dinitrotoluene?
The CAS number of 3,4-Dinitrotoluene is 610-39-9.
What is the molecular formula of 3,4-Dinitrotoluene?
The molecular formula of 3,4-Dinitrotoluene is C7H6N2O4.
What is the molecular weight of 3,4-Dinitrotoluene?
The molecular weight of 3,4-Dinitrotoluene is 182.03 g/mol.
Where can I buy 3,4-Dinitrotoluene?
You can request a quote for 3,4-Dinitrotoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Dinitrotoluene?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Dinitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.