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Name	4,5-Dichloro-2-octyl-isothiazolone	EINECS	264-843-8
CAS No.	64359-81-5	Density	1.25 g/cm³
PSA	50.24000	LogP	4.57710
Solubility	N/A	Melting Point	36-40oC
Formula	C₁₁H₁₇Cl₂NOS	Boiling Point	322.6 °C at 760 mmHg
Molecular Weight	282.234	Flash Point	148.9 °C
Transport Information	N/A	Appearance	solid
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	25

4,5-Dichloro-2-octyl-isothiazolone Synthetic route

: 33312-01-5
3,3'-disulfanediylbis(N-octylpropanamide)

: 64359-81-5
Sea-Nine 211

Conditions

Conditions	Yield
Stage #1: N,N'-dioctyl-3,3'-dithiodipropionamide With thionyl chloride In chloroform at 35℃; for 0.833333h; Stage #2: With chlorine In chloroform at 35℃; for 2h; Reagent/catalyst; Solvent; Temperature;	88.1%
With chlorine In chlorobenzene at 55 - 65℃; Temperature; Solvent; Flow reactor; Large scale;	1350 kg

: 33312-01-5
3,3'-disulfanediylbis(N-octylpropanamide)

A: 64359-81-5
Sea-Nine 211

B: 26530-20-1
2-octyl-isothiazol-3-one

Conditions

Conditions	Yield
Stage #1: N,N'-dioctyl-3,3'-dithiodipropionamide With sulfuryl dichloride for 9.5h; Stage #2: With chlorine at 40 - 45℃; for 15h;	A 56.5% B 19%

: sulphur dichloride

: 10124-68-2
acrylic acid octylamide

: 64359-81-5
Sea-Nine 211

Conditions

Conditions	Yield
With triethylamine In chlorobenzene	22%

: 26530-20-1
2-octyl-isothiazol-3-one

: 64359-81-5
Sea-Nine 211

Conditions

Conditions	Yield
With sulfuryl dichloride In ethyl acetate at 70℃;
With chlorine at 40℃;

: n-octyl 3-mercaptopropanamide

A: 64359-81-5
Sea-Nine 211

B: 2-octyl-4-bromo-5-chloro-3-isothiazolone

Conditions

Conditions	Yield
Stage #1: n-octyl 3-mercaptopropanamide With chlorine In 1,2-dichloro-ethane at 35 - 40℃; Inert atmosphere; Stage #2: With bromine In 1,2-dichloro-ethane

: n-octyl 3-mercaptopropanamide

: 64359-81-5
Sea-Nine 211

Conditions

Conditions	Yield
Stage #1: n-octyl 3-mercaptopropanamide With chlorine In chlorobenzene at 45 - 50℃; Flow reactor; Stage #2: With chlorine In chlorobenzene at 55 - 65℃; Flow reactor;	110 g

: 64359-81-5
Sea-Nine 211

: 3811-73-2
2-mercaptopyridine-1-oxide sodium salt

: [4-chloro-2-(n-octyl)-3-isothiazolon-5-yl]-(1-oxypyridin-2-yl)sulfide

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water for 4h; pH=8.5;	82%

: 64359-81-5
Sea-Nine 211

: 3811-73-2
2-mercaptopyridine-1-oxide sodium salt

: [4-chloro-2-(n-octyl)-3-isothiazolon-5-yl]-(1-oxypyridin-2-yl)sulfide

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; dichloromethane	0.9 g (82%)

: 64359-81-5
Sea-Nine 211

: 19414-67-6
zinc 5,10,15,20-tetrakis(4-methylphenyl)porphyrin

: C48H36N4(2-)*C11H17Cl2NOS*Zn(2+)

Conditions

Conditions	Yield
In methanol; water for 1h;	310 g

4,5-Dichloro-2-octyl-isothiazolone Specification

The IUPAC name of Kathon 930 is 4,5-dichloro-2-octyl-1,2-thiazol-3-one. With the CAS registry number 64359-81-5, it is also named as 3(2H)-Isothiazolone, 4,5-dichloro-2-octyl-. The product's category is Industrial / Fine Chemicals, and the other registry number is 442523-55-9. Besides, it is a solid, which is added to finishing agents in textile factories. In addition, its molecular formula is C₁₁H₁₇Cl₂NOS and molecular weight is 282.23.

The other characteristics of Kathon 930 can be summarized as: (1)EINECS: 264-843-8; (2)ACD/LogP: 4.34; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.34; (5)ACD/LogD (pH 7.4): 4.34; (6)ACD/BCF (pH 5.5): 1160.39; (7)ACD/BCF (pH 7.4): 1160.39; (8)ACD/KOC (pH 5.5): 5435.54; (9)ACD/KOC (pH 7.4): 5435.54; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 7; (13)Polar Surface Area: 45.61 Å²; (14)Index of Refraction: 1.552; (15)Molar Refractivity: 72.06 cm³; (16)Molar Volume: 225.4 cm³; (17)Polarizability: 28.56×10^-24cm³; (18)Surface Tension: 44.7 dyne/cm; (19)Density: 1.25 g/cm³; (20)Flash Point: 148.9 °C; (21)Enthalpy of Vaporization: 56.45 kJ/mol; (22)Boiling Point: 322.6 °C at 760 mmHg; (23)Vapour Pressure: 0.000276 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: ClC=1SN(C(=O)C=1Cl)CCCCCCCC
(2)InChI: InChI=1/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
(3)InChIKey: PORQOHRXAJJKGK-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
(5)Std. InChIKey: PORQOHRXAJJKGK-UHFFFAOYSA-N

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