4-Octanoate-3,5-dichlorobenzonitrile
TL;DR: 4-Octanoate-3,5-dichlorobenzonitrile (CAS 1689-98-1) is a chemical compound with molecular formula C15H17Cl2NO2 and molecular weight 313.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,6-dichloro-4-cyanophenyl) octanoate
Also Known As: 4-Octanoate-3,5-dichlorobenzonitrile, (2,6-dichloro-4-cyanophenyl) octanoate, 2,6-DICHLORO-4-CYANOPHENYL OCTANOATE
| Molecular Formula | C15H17Cl2NO2 |
|---|---|
| Molecular Weight | 313.06 g/mol |
| LogP | 5.6 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 313.06363 |
| Heavy Atoms | 20 |
| Complexity | 341.0 |
Chemical Identifiers
| CAS Number | 1689-98-1 |
|---|---|
| SMILES | CCCCCCCC(=O)OC1=C(C=C(C=C1Cl)C#N)Cl |
| InChIKey | YJUYRXJNOPICDZ-UHFFFAOYSA-N |
Product Overview
4-Octanoate-3,5-dichlorobenzonitrile (CAS 1689-98-1), with molecular formula C15H17Cl2NO2 and molecular weight 313.06 g/mol. IUPAC: (2,6-dichloro-4-cyanophenyl) octanoate.
Chemical Property Profile of 4-Octanoate-3,5-dichlorobenzonitrile
Property Insights of 4-Octanoate-3,5-dichlorobenzonitrile
The XLogP value of 5.6 indicates that 4-Octanoate-3,5-dichlorobenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, 4-Octanoate-3,5-dichlorobenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Octanoate-3,5-dichlorobenzonitrile 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 4-Octanoate-3,5-dichlorobenzonitrile?
The CAS number of 4-Octanoate-3,5-dichlorobenzonitrile is 1689-98-1.
What is the molecular formula of 4-Octanoate-3,5-dichlorobenzonitrile?
The molecular formula of 4-Octanoate-3,5-dichlorobenzonitrile is C15H17Cl2NO2.
What is the molecular weight of 4-Octanoate-3,5-dichlorobenzonitrile?
The molecular weight of 4-Octanoate-3,5-dichlorobenzonitrile is 313.06 g/mol.
Where can I buy 4-Octanoate-3,5-dichlorobenzonitrile?
You can request a quote for 4-Octanoate-3,5-dichlorobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Octanoate-3,5-dichlorobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Octanoate-3,5-dichlorobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.