4,5-Dichloro-2-octyl-isothiazolone

Base Information

• Chemical Name: 4,5-Dichloro-2-octyl-isothiazolone
• CAS No.: 64359-81-5
• Deprecated CAS: 442523-55-9
• Molecular Formula: C11H17Cl2NOS
• Molecular Weight: 282.234
• Hs Code.: 2934999090
• European Community (EC) Number: 264-843-8
• UNII: HCY9Q844W2
• DSSTox Substance ID: DTXSID5032315
• Nikkaji Number: J286.903I
• Wikipedia: Dichlorooctylisothiazolinone
• Wikidata: Q1209407
• ChEMBL ID: CHEMBL110764
• Mol file: 64359-81-5.mol

Synonyms:4,5-Dichloro-2-N-octyl-3(2H)-isothiazolone;4,5-Dichloro-2-n-octyl-3-isothiazolone;4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one;4,5-Dichloro-2-n-octyl-4-isothiazoline-3-one;4,5-Dichloro-2-octyl-3(2H)-isothiazolone;4,5-Dichloro-2-octyl-3-isothiazolone;4,5-Dichloro-2-octylisothiazolin-3-one;C 9211;DCOIT;Dichloro-N-octylisothiazolin-3-one;Ecoplast T 20;Kathon 287PXE;Kathon 287tech;Kathon 930;Nalco 2894;RH 287;Rocima 200;Rozone 2000;Sea-Nine 221;

Chemical Property of 4,5-Dichloro-2-octyl-isothiazolone

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0.000276mmHg at 25°C
• Melting Point: 36-40oC
• Refractive Index: 1.552
• Boiling Point: 322.6 °C at 760 mmHg
• PKA: -6.09±0.60(Predicted)
• Flash Point: 148.9 °C
• PSA: 50.24000
• Density: 1.25 g/cm³
• LogP: 4.57710
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 281.0407907
• Heavy Atom Count: 16
• Complexity: 281

Purity/Quality:

98% ^*data from raw suppliers

4,5-Dichloro-2-octyl-3(2H)-isothiazolone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl
• Description: As an irritant and sensitizer, Kathon 930 caused contact dermatitis in employees of a textile finishing factory.

Technology Process of 4,5-Dichloro-2-octyl-isothiazolone

There total 7 articles about 4,5-Dichloro-2-octyl-isothiazolone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 91.0%

3,3'-disulfanediylbis(N-octylpropanamide) (33312-01-5) → Sea-Nine 211 (64359-81-5)

Guidance literature:

With trichlorophosphate; In acetic acid butyl ester; at 10 - 40 ℃; for 2h; Temperature;

Reference yield: 22.0%

sulphur dichloride + acrylic acid octylamide (10124-68-2) → Sea-Nine 211 (64359-81-5)

Guidance literature:

With triethylamine; In chlorobenzene;

Reference yield: 19.0%

3,3'-disulfanediylbis(N-octylpropanamide) (33312-01-5) → Sea-Nine 211 (64359-81-5) + 2-octyl-isothiazol-3-one (26530-20-1)

Guidance literature:

3,3'-disulfanediylbis(N-octylpropanamide); With sulfuryl dichloride; for 9.5h;

With chlorine; at 40 - 45 ℃; for 15h;

upstream raw materials:

2-octyl-isothiazol-3-one

acrylic acid octylamide

3,3'-disulfanediylbis(N-octylpropanamide)

Refernces

• 1、 -. "Method for coproducing OIT and DCOIT". Paragraph 0032-0043; 0050-051. . Retrieved 2021/01/11.
• 2、 -. "A 4, 5 - dichloro - N - [...] thiazolinone preparation method". Paragraph 0013; 0027-0032. . Retrieved 2019/02/08.