Ethyl 3,5-dinitrobenzoate
TL;DR: Ethyl 3,5-dinitrobenzoate (CAS 618-71-3) is a chemical compound with molecular formula C9H8N2O6 and molecular weight 240.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3,5-dinitrobenzoate
Also Known As: Ethyl 3,5-dinitrobenzoate, Vitamin D2 Impurity 6, 4-Hydroxy-3-nitrocoumarin, 3,5-dinitrobenzoic acid ethyl ester, Benzoic acid, 3,5-dinitro-, ethyl ester
| Molecular Formula | C9H8N2O6 |
|---|---|
| Molecular Weight | 240.04 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 240.03824 |
| Heavy Atoms | 17 |
| Complexity | 298.0 |
Chemical Identifiers
| CAS Number | 618-71-3 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | IBQREHJPMPCXQA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 3,5-dinitrobenzoate (CAS 618-71-3), with molecular formula C9H8N2O6 and molecular weight 240.04 g/mol. IUPAC: ethyl 3,5-dinitrobenzoate.
Chemical Property Profile of Ethyl 3,5-dinitrobenzoate
Property Insights of Ethyl 3,5-dinitrobenzoate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3,5-dinitrobenzoate. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, Ethyl 3,5-dinitrobenzoate has 0 hydrogen bond donor(s) and 6 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 Ethyl 3,5-dinitrobenzoate?
The CAS number of Ethyl 3,5-dinitrobenzoate is 618-71-3.
What is the molecular formula of Ethyl 3,5-dinitrobenzoate?
The molecular formula of Ethyl 3,5-dinitrobenzoate is C9H8N2O6.
What is the molecular weight of Ethyl 3,5-dinitrobenzoate?
The molecular weight of Ethyl 3,5-dinitrobenzoate is 240.04 g/mol.
Where can I buy Ethyl 3,5-dinitrobenzoate?
You can request a quote for Ethyl 3,5-dinitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.