Ethyl 3-nitrobenzoate
TL;DR: Ethyl 3-nitrobenzoate (CAS 618-98-4) is a chemical compound with molecular formula C9H9NO4 and molecular weight 195.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-nitrobenzoate
Also Known As: Ethyl 3-nitrobenzoate, Ethyl m-nitrobenzoate, Ethyl-m-nitrobenzoate, Benzoic acid, 3-nitro-, ethyl ester, m-Nitrobenzoic acid, ethyl ester
| Molecular Formula | C9H9NO4 |
|---|---|
| Molecular Weight | 195.05 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 195.05316 |
| Heavy Atoms | 14 |
| Complexity | 223.0 |
Chemical Identifiers
| CAS Number | 618-98-4 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | MKBIJCPQTPFQKQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 3-nitrobenzoate (CAS 618-98-4), with molecular formula C9H9NO4 and molecular weight 195.05 g/mol. IUPAC: ethyl 3-nitrobenzoate.
Chemical Property Profile of Ethyl 3-nitrobenzoate
Property Insights of Ethyl 3-nitrobenzoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-nitrobenzoate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-nitrobenzoate. Following Lipinski's Rule of Five, Ethyl 3-nitrobenzoate 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 Ethyl 3-nitrobenzoate?
The CAS number of Ethyl 3-nitrobenzoate is 618-98-4.
What is the molecular formula of Ethyl 3-nitrobenzoate?
The molecular formula of Ethyl 3-nitrobenzoate is C9H9NO4.
What is the molecular weight of Ethyl 3-nitrobenzoate?
The molecular weight of Ethyl 3-nitrobenzoate is 195.05 g/mol.
Where can I buy Ethyl 3-nitrobenzoate?
You can request a quote for Ethyl 3-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.