3-Nitrobenzyl benzoate
TL;DR: 3-Nitrobenzyl benzoate (CAS 38612-16-7) is a chemical compound with molecular formula C14H11NO4 and molecular weight 257.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-nitrophenyl)methyl benzoate
Also Known As: 3-Nitrobenzyl benzoate, m-Nitrobenzyl benzoate, (3-nitrophenyl)methyl benzoate, 3-Nitrobenzylbenzoate, 3-Nitrobenzenemethanol butyrate
| Molecular Formula | C14H11NO4 |
|---|---|
| Molecular Weight | 257.07 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 257.06882 |
| Heavy Atoms | 19 |
| Complexity | 320.0 |
Chemical Identifiers
| CAS Number | 38612-16-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCC2=CC(=CC=C2)[N+](=O)[O-] |
| InChIKey | XYHCAQKUZAEVJN-UHFFFAOYSA-N |
Product Overview
3-Nitrobenzyl benzoate (CAS 38612-16-7), with molecular formula C14H11NO4 and molecular weight 257.07 g/mol. IUPAC: (3-nitrophenyl)methyl benzoate.
Chemical Property Profile of 3-Nitrobenzyl benzoate
Property Insights of 3-Nitrobenzyl benzoate
The XLogP value of 3.8 indicates that 3-Nitrobenzyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitrobenzyl benzoate. Following Lipinski's Rule of Five, 3-Nitrobenzyl benzoate 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 3-Nitrobenzyl benzoate?
The CAS number of 3-Nitrobenzyl benzoate is 38612-16-7.
What is the molecular formula of 3-Nitrobenzyl benzoate?
The molecular formula of 3-Nitrobenzyl benzoate is C14H11NO4.
What is the molecular weight of 3-Nitrobenzyl benzoate?
The molecular weight of 3-Nitrobenzyl benzoate is 257.07 g/mol.
Where can I buy 3-Nitrobenzyl benzoate?
You can request a quote for 3-Nitrobenzyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitrobenzyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrobenzyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.