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4,5-Dichloro-2-octyl-isothiazolone

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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
Solubility Melting Point
Formula C11H17Cl2NOS Boiling Point 322.6 °C at 760 mmHg
Molecular Weight 282.23 Flash Point 148.9 °C
Transport Information Appearance solid
Safety Risk Codes
Molecular Structure Molecular Structure of 64359-81-5 (3(2H)-Isothiazolone,4,5-dichloro-2-octyl-) Hazard Symbols
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;

 

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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