Butyl 4-nitrobenzoate
TL;DR: Butyl 4-nitrobenzoate (CAS 120-48-9) is a chemical compound with molecular formula C11H13NO4 and molecular weight 223.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-nitrobenzoate
Also Known As: Butyl 4-nitrobenzoate, n-Butyl 4-nitrobenzoate, Benzoic acid, 4-nitro-, butyl ester, Butyl p-nitrobenzoate, n-Butyl p-nitrobenzoate
| Molecular Formula | C11H13NO4 |
|---|---|
| Molecular Weight | 223.08 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 223.08446 |
| Heavy Atoms | 16 |
| Complexity | 241.0 |
Chemical Identifiers
| CAS Number | 120-48-9 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | DVTGVOHTTDVRJF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl 4-nitrobenzoate (CAS 120-48-9), with molecular formula C11H13NO4 and molecular weight 223.08 g/mol. IUPAC: butyl 4-nitrobenzoate.
Chemical Property Profile of Butyl 4-nitrobenzoate
Property Insights of Butyl 4-nitrobenzoate
The XLogP value of 3.8 indicates that Butyl 4-nitrobenzoate 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 Butyl 4-nitrobenzoate. Following Lipinski's Rule of Five, Butyl 4-nitrobenzoate 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 Butyl 4-nitrobenzoate?
The CAS number of Butyl 4-nitrobenzoate is 120-48-9.
What is the molecular formula of Butyl 4-nitrobenzoate?
The molecular formula of Butyl 4-nitrobenzoate is C11H13NO4.
What is the molecular weight of Butyl 4-nitrobenzoate?
The molecular weight of Butyl 4-nitrobenzoate is 223.08 g/mol.
Where can I buy Butyl 4-nitrobenzoate?
You can request a quote for Butyl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Butyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.