4-Chlorobenzyl 3,5-dinitrobenzoate
TL;DR: 4-Chlorobenzyl 3,5-dinitrobenzoate (CAS 339250-52-1) is a chemical compound with molecular formula C14H9ClN2O6 and molecular weight 336.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-chlorophenyl)methyl 3,5-dinitrobenzoate
Also Known As: 4-Chlorobenzyl 3,5-dinitrobenzoate, (4-chlorophenyl)methyl 3,5-dinitrobenzoate, 4-chlorobenzyl 3,5-bisnitrobenzoate, 4-Chlorobenzyl 3,5-dinitrobenzoate #, 3,5-Dinitro-benzoic acid 4-chloro-benzyl ester
| Molecular Formula | C14H9ClN2O6 |
|---|---|
| Molecular Weight | 336.01 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 336.01492 |
| Heavy Atoms | 23 |
| Complexity | 433.0 |
Chemical Identifiers
| CAS Number | 339250-52-1 |
|---|---|
| SMILES | C1=CC(=CC=C1COC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])Cl |
| InChIKey | QNIUGMTXWQOPIQ-UHFFFAOYSA-N |
Product Overview
4-Chlorobenzyl 3,5-dinitrobenzoate (CAS 339250-52-1), with molecular formula C14H9ClN2O6 and molecular weight 336.01 g/mol. IUPAC: (4-chlorophenyl)methyl 3,5-dinitrobenzoate.
Chemical Property Profile of 4-Chlorobenzyl 3,5-dinitrobenzoate
Property Insights of 4-Chlorobenzyl 3,5-dinitrobenzoate
The XLogP value of 3.6 indicates that 4-Chlorobenzyl 3,5-dinitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Chlorobenzyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, 4-Chlorobenzyl 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 4-Chlorobenzyl 3,5-dinitrobenzoate?
The CAS number of 4-Chlorobenzyl 3,5-dinitrobenzoate is 339250-52-1.
What is the molecular formula of 4-Chlorobenzyl 3,5-dinitrobenzoate?
The molecular formula of 4-Chlorobenzyl 3,5-dinitrobenzoate is C14H9ClN2O6.
What is the molecular weight of 4-Chlorobenzyl 3,5-dinitrobenzoate?
The molecular weight of 4-Chlorobenzyl 3,5-dinitrobenzoate is 336.01 g/mol.
Where can I buy 4-Chlorobenzyl 3,5-dinitrobenzoate?
You can request a quote for 4-Chlorobenzyl 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 4-Chlorobenzyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-Chlorobenzyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.