4-Nitrobutyl benzoate
TL;DR: 4-Nitrobutyl benzoate (CAS 99856-01-6) 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.
4-nitrobutyl benzoate
Also Known As: 4-nitrobutyl benzoate, benzoic acid-(4-nitro-butyl ester)
| Molecular Formula | C11H13NO4 |
|---|---|
| Molecular Weight | 223.08 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 223.08446 |
| Heavy Atoms | 16 |
| Complexity | 231.0 |
Chemical Identifiers
| CAS Number | 99856-01-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCCCC[N+](=O)[O-] |
| InChIKey | QPHILBXXYSGSHC-UHFFFAOYSA-N |
Product Overview
4-Nitrobutyl benzoate (CAS 99856-01-6), with molecular formula C11H13NO4 and molecular weight 223.08 g/mol. IUPAC: 4-nitrobutyl benzoate.
Chemical Property Profile of 4-Nitrobutyl benzoate
Property Insights of 4-Nitrobutyl benzoate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrobutyl benzoate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitrobutyl benzoate. Following Lipinski's Rule of Five, 4-Nitrobutyl 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 4-Nitrobutyl benzoate?
The CAS number of 4-Nitrobutyl benzoate is 99856-01-6.
What is the molecular formula of 4-Nitrobutyl benzoate?
The molecular formula of 4-Nitrobutyl benzoate is C11H13NO4.
What is the molecular weight of 4-Nitrobutyl benzoate?
The molecular weight of 4-Nitrobutyl benzoate is 223.08 g/mol.
Where can I buy 4-Nitrobutyl benzoate?
You can request a quote for 4-Nitrobutyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrobutyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrobutyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.