Methyl 3-(chlorocarbonyl)-5-nitrobenzoate
TL;DR: Methyl 3-(chlorocarbonyl)-5-nitrobenzoate (CAS 1955-04-0) is a chemical compound with molecular formula C9H6ClNO5 and molecular weight 242.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-carbonochloridoyl-5-nitrobenzoate
Also Known As: Methyl 3-(chlorocarbonyl)-5-nitrobenzoate, methyl 3-carbonochloridoyl-5-nitrobenzoate, methyl 3-chlorocarbonyl-5-nitro-benzoate, 3-Chlorocarbonyl-5-nitrobenzoic Acid methyl ester, 3-methoxycarbonyl-5-nitrobenzoyl chloride
| Molecular Formula | C9H6ClNO5 |
|---|---|
| Molecular Weight | 242.99 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 89.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 242.99345 |
| Heavy Atoms | 16 |
| Complexity | 314.0 |
Chemical Identifiers
| CAS Number | 1955-04-0 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl |
| InChIKey | DQTOZIJNMYYCJE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-(chlorocarbonyl)-5-nitrobenzoate (CAS 1955-04-0), with molecular formula C9H6ClNO5 and molecular weight 242.99 g/mol. IUPAC: methyl 3-carbonochloridoyl-5-nitrobenzoate.
Chemical Property Profile of Methyl 3-(chlorocarbonyl)-5-nitrobenzoate
Property Insights of Methyl 3-(chlorocarbonyl)-5-nitrobenzoate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-(chlorocarbonyl)-5-nitrobenzoate. The TPSA of 89.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-(chlorocarbonyl)-5-nitrobenzoate. Following Lipinski's Rule of Five, Methyl 3-(chlorocarbonyl)-5-nitrobenzoate has 0 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 Methyl 3-(chlorocarbonyl)-5-nitrobenzoate?
The CAS number of Methyl 3-(chlorocarbonyl)-5-nitrobenzoate is 1955-04-0.
What is the molecular formula of Methyl 3-(chlorocarbonyl)-5-nitrobenzoate?
The molecular formula of Methyl 3-(chlorocarbonyl)-5-nitrobenzoate is C9H6ClNO5.
What is the molecular weight of Methyl 3-(chlorocarbonyl)-5-nitrobenzoate?
The molecular weight of Methyl 3-(chlorocarbonyl)-5-nitrobenzoate is 242.99 g/mol.
Where can I buy Methyl 3-(chlorocarbonyl)-5-nitrobenzoate?
You can request a quote for Methyl 3-(chlorocarbonyl)-5-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-(chlorocarbonyl)-5-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-(chlorocarbonyl)-5-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.