4-Nitrophenyl 4-nitrobenzoate
TL;DR: 4-Nitrophenyl 4-nitrobenzoate (CAS 1037-31-6) is a chemical compound with molecular formula C13H8N2O6 and molecular weight 288.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-nitrophenyl) 4-nitrobenzoate
Also Known As: 4-nitrophenyl 4-nitrobenzoate, (4-nitrophenyl) 4-nitrobenzoate, 4-Nitrophenyl-4-nitrobenzoate, p-nitrophenyl p-nitrobenzoate, Phenol, p-nitro-, p-nitro-benzoate
| Molecular Formula | C13H8N2O6 |
|---|---|
| Molecular Weight | 288.04 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 288.03824 |
| Heavy Atoms | 21 |
| Complexity | 400.0 |
Chemical Identifiers
| CAS Number | 1037-31-6 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | MBSZPLPPLPIPMI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Nitrophenyl 4-nitrobenzoate (CAS 1037-31-6), with molecular formula C13H8N2O6 and molecular weight 288.04 g/mol. IUPAC: (4-nitrophenyl) 4-nitrobenzoate.
Chemical Property Profile of 4-Nitrophenyl 4-nitrobenzoate
Property Insights of 4-Nitrophenyl 4-nitrobenzoate
The XLogP value of 3.2 indicates that 4-Nitrophenyl 4-nitrobenzoate 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-Nitrophenyl 4-nitrobenzoate. Following Lipinski's Rule of Five, 4-Nitrophenyl 4-nitrobenzoate 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-Nitrophenyl 4-nitrobenzoate?
The CAS number of 4-Nitrophenyl 4-nitrobenzoate is 1037-31-6.
What is the molecular formula of 4-Nitrophenyl 4-nitrobenzoate?
The molecular formula of 4-Nitrophenyl 4-nitrobenzoate is C13H8N2O6.
What is the molecular weight of 4-Nitrophenyl 4-nitrobenzoate?
The molecular weight of 4-Nitrophenyl 4-nitrobenzoate is 288.04 g/mol.
Where can I buy 4-Nitrophenyl 4-nitrobenzoate?
You can request a quote for 4-Nitrophenyl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrophenyl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrophenyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.