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64359-81-5

Basic Information
CAS No.: 64359-81-5
Name: 3(2H)-Isothiazolone,4,5-dichloro-2-octyl-
Molecular Structure:
Molecular Structure of 64359-81-5 (3(2H)-Isothiazolone,4,5-dichloro-2-octyl-)
Formula: C11H17Cl2NOS
Molecular Weight: 282.23
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;
EINECS: 264-843-8
Density: 1.25 g/cm3
Melting Point: 36-40oC
Boiling Point: 322.6 °C at 760 mmHg
Flash Point: 148.9 °C
Solubility:
Appearance: solid
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 50.24000
LogP: 4.57710
Synthetic route
33312-01-5

3,3'-disulfanediylbis(N-octylpropanamide)

64359-81-5

Sea-Nine 211

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With triethylamine In chlorobenzene22%
26530-20-1

2-octyl-isothiazol-3-one

64359-81-5

Sea-Nine 211

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With sodium hydroxide In ethanol; dichloromethane0.9 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
ConditionsYield
In methanol; water for 1h;310 g
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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