Bromoxynil octanoate
TL;DR: Bromoxynil octanoate (CAS 1689-99-2) is a chemical compound with molecular formula C15H17Br2NO2 and molecular weight 400.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,6-dibromo-4-cyanophenyl) octanoate
Also Known As: Bromoxynil octanoate, Brominal W, Bromoxynil-octanoate, 2,6-DIBROMO-4-CYANOPHENYL OCTANOATE, Buctril
| Molecular Formula | C15H17Br2NO2 |
|---|---|
| Molecular Weight | 400.96 g/mol |
| LogP | 5.8 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 402.96054 |
| Heavy Atoms | 20 |
| Complexity | 341.0 |
| Melting Point | 45-46 °C |
| Solubility | In water, 0.08 mg/L at 25 °C |
| Flash Point | 38.9 °C, 39 °C (TCC) |
| Vapor Pressure | 0.0000048 [mmHg] |
Chemical Identifiers
| CAS Number | 1689-99-2 |
|---|---|
| SMILES | CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br |
| InChIKey | DQKWXTIYGWPGOO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Bromoxynil octanoate (CAS 1689-99-2), with molecular formula C15H17Br2NO2 and molecular weight 400.96 g/mol. IUPAC: (2,6-dibromo-4-cyanophenyl) octanoate.
Chemical Property Profile of Bromoxynil octanoate
Property Insights of Bromoxynil octanoate
The XLogP value of 5.8 indicates that Bromoxynil octanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, Bromoxynil octanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Bromoxynil octanoate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bromoxynil octanoate?
The CAS number of Bromoxynil octanoate is 1689-99-2.
What is the molecular formula of Bromoxynil octanoate?
The molecular formula of Bromoxynil octanoate is C15H17Br2NO2.
What is the molecular weight of Bromoxynil octanoate?
The molecular weight of Bromoxynil octanoate is 400.96 g/mol.
Where can I buy Bromoxynil octanoate?
You can request a quote for Bromoxynil octanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bromoxynil octanoate?
Yes, KEHONG BIO provides custom synthesis services for Bromoxynil octanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.