Octyl 4-chloro-3,5-dinitrobenzoate
TL;DR: Octyl 4-chloro-3,5-dinitrobenzoate (CAS 77369-40-5) is a chemical compound with molecular formula C15H19ClN2O6 and molecular weight 358.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
octyl 4-chloro-3,5-dinitrobenzoate
Also Known As: octyl 4-chloro-3,5-dinitrobenzoate, OCTYL 4-CHLORO-3,5-DINITRO-BENZOATE
| Molecular Formula | C15H19ClN2O6 |
|---|---|
| Molecular Weight | 358.09 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 358.09317 |
| Heavy Atoms | 24 |
| Complexity | 413.0 |
Chemical Identifiers
| CAS Number | 77369-40-5 |
|---|---|
| SMILES | CCCCCCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-] |
| InChIKey | IFOMTTVCTPZKGB-UHFFFAOYSA-N |
Product Overview
Octyl 4-chloro-3,5-dinitrobenzoate (CAS 77369-40-5), with molecular formula C15H19ClN2O6 and molecular weight 358.09 g/mol. IUPAC: octyl 4-chloro-3,5-dinitrobenzoate.
Chemical Property Profile of Octyl 4-chloro-3,5-dinitrobenzoate
Property Insights of Octyl 4-chloro-3,5-dinitrobenzoate
The XLogP value of 5.0 indicates that Octyl 4-chloro-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 Octyl 4-chloro-3,5-dinitrobenzoate. Following Lipinski's Rule of Five, Octyl 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 Octyl 4-chloro-3,5-dinitrobenzoate?
The CAS number of Octyl 4-chloro-3,5-dinitrobenzoate is 77369-40-5.
What is the molecular formula of Octyl 4-chloro-3,5-dinitrobenzoate?
The molecular formula of Octyl 4-chloro-3,5-dinitrobenzoate is C15H19ClN2O6.
What is the molecular weight of Octyl 4-chloro-3,5-dinitrobenzoate?
The molecular weight of Octyl 4-chloro-3,5-dinitrobenzoate is 358.09 g/mol.
Where can I buy Octyl 4-chloro-3,5-dinitrobenzoate?
You can request a quote for Octyl 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 Octyl 4-chloro-3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Octyl 4-chloro-3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.