o-Nitrobenzylbenzoate
TL;DR: o-Nitrobenzylbenzoate (CAS 110786-18-0) 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.
(2-nitrophenyl)methyl benzoate
Also Known As: o-Nitrobenzyl benzoate, o-Nitrobenzylbenzoate, 2-Nitrobenzyl benzoate, (2-nitrophenyl)methyl benzoate, 2-Nitrobenzenemethanol propionate
| Molecular Formula | C14H11NO4 |
|---|---|
| Molecular Weight | 257.07 g/mol |
| LogP | 3.1 |
| 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 | 110786-18-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2[N+](=O)[O-] |
| InChIKey | IFNWVKHDWYPTRH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
o-Nitrobenzylbenzoate (CAS 110786-18-0), with molecular formula C14H11NO4 and molecular weight 257.07 g/mol. IUPAC: (2-nitrophenyl)methyl benzoate.
Chemical Property Profile of o-Nitrobenzylbenzoate
Property Insights of o-Nitrobenzylbenzoate
The XLogP value of 3.1 indicates that o-Nitrobenzylbenzoate 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 o-Nitrobenzylbenzoate. Following Lipinski's Rule of Five, o-Nitrobenzylbenzoate 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 o-Nitrobenzylbenzoate?
The CAS number of o-Nitrobenzylbenzoate is 110786-18-0.
What is the molecular formula of o-Nitrobenzylbenzoate?
The molecular formula of o-Nitrobenzylbenzoate is C14H11NO4.
What is the molecular weight of o-Nitrobenzylbenzoate?
The molecular weight of o-Nitrobenzylbenzoate is 257.07 g/mol.
Where can I buy o-Nitrobenzylbenzoate?
You can request a quote for o-Nitrobenzylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for o-Nitrobenzylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for o-Nitrobenzylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.