Methyl 3-nitrobenzoate
TL;DR: Methyl 3-nitrobenzoate (CAS 618-95-1) is a chemical compound with molecular formula C8H7NO4 and molecular weight 181.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-nitrobenzoate
Also Known As: Methyl 3-nitrobenzoate, Methyl m-nitrobenzoate, 3-Nitrobenzoic Acid Methyl Ester, methyl3-nitrobenzoate, Benzoic acid, 3-nitro-, methyl ester
| Molecular Formula | C8H7NO4 |
|---|---|
| Molecular Weight | 181.04 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 181.0375 |
| Heavy Atoms | 13 |
| Complexity | 211.0 |
Chemical Identifiers
| CAS Number | 618-95-1 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | AXLYJLKKPUICKV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-nitrobenzoate (CAS 618-95-1), with molecular formula C8H7NO4 and molecular weight 181.04 g/mol. IUPAC: methyl 3-nitrobenzoate.
Chemical Property Profile of Methyl 3-nitrobenzoate
Property Insights of Methyl 3-nitrobenzoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-nitrobenzoate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-nitrobenzoate. Following Lipinski's Rule of Five, Methyl 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 Methyl 3-nitrobenzoate?
The CAS number of Methyl 3-nitrobenzoate is 618-95-1.
What is the molecular formula of Methyl 3-nitrobenzoate?
The molecular formula of Methyl 3-nitrobenzoate is C8H7NO4.
What is the molecular weight of Methyl 3-nitrobenzoate?
The molecular weight of Methyl 3-nitrobenzoate is 181.04 g/mol.
Where can I buy Methyl 3-nitrobenzoate?
You can request a quote for Methyl 3-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.