3-Butenyl 4-nitrobenzoate
TL;DR: 3-Butenyl 4-nitrobenzoate (CAS 103413-79-2) is a chemical compound with molecular formula C11H11NO4 and molecular weight 221.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-3-enyl 4-nitrobenzoate
Also Known As: 3-Butenyl 4-nitrobenzoate, but-3-enyl 4-nitrobenzoate, but-3-en-1-yl 4-nitrobenzoate, Benzoic acid, 4-nitro, 3-butenyl ester
| Molecular Formula | C11H11NO4 |
|---|---|
| Molecular Weight | 221.07 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 221.0688 |
| Heavy Atoms | 16 |
| Complexity | 264.0 |
Chemical Identifiers
| CAS Number | 103413-79-2 |
|---|---|
| SMILES | C=CCCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | DFDRWMPCODKLTO-UHFFFAOYSA-N |
Product Overview
3-Butenyl 4-nitrobenzoate (CAS 103413-79-2), with molecular formula C11H11NO4 and molecular weight 221.07 g/mol. IUPAC: but-3-enyl 4-nitrobenzoate.
Chemical Property Profile of 3-Butenyl 4-nitrobenzoate
Property Insights of 3-Butenyl 4-nitrobenzoate
The XLogP value of 3.1 indicates that 3-Butenyl 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 3-Butenyl 4-nitrobenzoate. Following Lipinski's Rule of Five, 3-Butenyl 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 3-Butenyl 4-nitrobenzoate?
The CAS number of 3-Butenyl 4-nitrobenzoate is 103413-79-2.
What is the molecular formula of 3-Butenyl 4-nitrobenzoate?
The molecular formula of 3-Butenyl 4-nitrobenzoate is C11H11NO4.
What is the molecular weight of 3-Butenyl 4-nitrobenzoate?
The molecular weight of 3-Butenyl 4-nitrobenzoate is 221.07 g/mol.
Where can I buy 3-Butenyl 4-nitrobenzoate?
You can request a quote for 3-Butenyl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Butenyl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Butenyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.