Methyl 4-chloro-3,5-dinitrobenzoate
TL;DR: Methyl 4-chloro-3,5-dinitrobenzoate (CAS 2552-45-6) is a chemical compound with molecular formula C8H5ClN2O6 and molecular weight 259.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-chloro-3,5-dinitrobenzoate
Also Known As: Methyl 4-chloro-3,5-dinitrobenzoate, PILOCEREINE, NCIOpen2_002407, Methyl 4-chloro-3,5-dinitro-benzoate, Benzoic acid, 4-chloro-3,5-dinitro-, methyl ester
| Molecular Formula | C8H5ClN2O6 |
|---|---|
| Molecular Weight | 259.98 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 259.9836 |
| Heavy Atoms | 17 |
| Complexity | 314.0 |
Chemical Identifiers
| CAS Number | 2552-45-6 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-] |
| InChIKey | YJUFTUQWRBJBJN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-chloro-3,5-dinitrobenzoate (CAS 2552-45-6), with molecular formula C8H5ClN2O6 and molecular weight 259.98 g/mol. IUPAC: methyl 4-chloro-3,5-dinitrobenzoate.
Chemical Property Profile of Methyl 4-chloro-3,5-dinitrobenzoate
Property Insights of Methyl 4-chloro-3,5-dinitrobenzoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-chloro-3,5-dinitrobenzoate. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-chloro-3,5-dinitrobenzoate. Following Lipinski's Rule of Five, Methyl 4-chloro-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 Methyl 4-chloro-3,5-dinitrobenzoate?
The CAS number of Methyl 4-chloro-3,5-dinitrobenzoate is 2552-45-6.
What is the molecular formula of Methyl 4-chloro-3,5-dinitrobenzoate?
The molecular formula of Methyl 4-chloro-3,5-dinitrobenzoate is C8H5ClN2O6.
What is the molecular weight of Methyl 4-chloro-3,5-dinitrobenzoate?
The molecular weight of Methyl 4-chloro-3,5-dinitrobenzoate is 259.98 g/mol.
Where can I buy Methyl 4-chloro-3,5-dinitrobenzoate?
You can request a quote for Methyl 4-chloro-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 Methyl 4-chloro-3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-chloro-3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.