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CAS No.: | 64359-81-5 |
---|---|
Name: | 4,5-Dichloro-2-octyl-isothiazolone |
Article Data: | 25 |
Molecular Structure: | |
Formula: | C11H17Cl2NOS |
Molecular Weight: | 282.234 |
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 |
Appearance: | solid |
PSA: | 50.24000 |
LogP: | 4.57710 |
3,3'-disulfanediylbis(N-octylpropanamide)
Sea-Nine 211
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 |
3,3'-disulfanediylbis(N-octylpropanamide)
A
Sea-Nine 211
B
2-octyl-isothiazol-3-one
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% |
Conditions | Yield |
---|---|
With triethylamine In chlorobenzene | 22% |
2-octyl-isothiazol-3-one
Sea-Nine 211
Conditions | Yield |
---|---|
With sulfuryl dichloride In ethyl acetate at 70℃; | |
With chlorine at 40℃; |
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 |
Sea-Nine 211
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 |
Sea-Nine 211
2-mercaptopyridine-1-oxide sodium salt
Conditions | Yield |
---|---|
With sodium hydroxide In ethanol; water for 4h; pH=8.5; | 82% |
Sea-Nine 211
2-mercaptopyridine-1-oxide sodium salt
Conditions | Yield |
---|---|
With sodium hydroxide In ethanol; dichloromethane | 0.9 g (82%) |
Sea-Nine 211
zinc 5,10,15,20-tetrakis(4-methylphenyl)porphyrin
Conditions | Yield |
---|---|
In methanol; water for 1h; | 310 g |
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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