4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one
TL;DR: 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one (CAS 64359-81-5) is a chemical compound with molecular formula C11H17Cl2NOS and molecular weight 281.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,5-dichloro-2-octyl-1,2-thiazol-3-one
Also Known As: dcoit, Kathon 930, 4,5-Dichloro-2-octylisothiazol-3(2H)-one, Seanine, Sea-Nine 211
| Molecular Formula | C11H17Cl2NOS |
|---|---|
| Molecular Weight | 281.04 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 281.0408 |
| Heavy Atoms | 16 |
| Complexity | 281.0 |
| Melting Point | 40-46 °C |
| Boiling Point | Decomposes before boiling |
| Density | 1.28 g/mL at 25 °C (melted and solidified) |
| Solubility | In water, 14 ppm at 25 °C |
| Vapor Pressure | 7.4X10-6 mm Hg at 25 °C |
Chemical Identifiers
| CAS Number | 64359-81-5 |
|---|---|
| SMILES | CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl |
| InChIKey | PORQOHRXAJJKGK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one (CAS 64359-81-5), with molecular formula C11H17Cl2NOS and molecular weight 281.04 g/mol. IUPAC: 4,5-dichloro-2-octyl-1,2-thiazol-3-one.
Chemical Property Profile of 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one
Property Insights of 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one
The XLogP value of 5.1 indicates that 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.6 Ų, 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one?
The CAS number of 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one is 64359-81-5.
What is the molecular formula of 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one?
The molecular formula of 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one is C11H17Cl2NOS.
What is the molecular weight of 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one?
The molecular weight of 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one is 281.04 g/mol.
Where can I buy 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one?
You can request a quote for 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one?
Yes, KEHONG BIO provides custom synthesis services for 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.