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Dichlorooctylisothiazolinone
CAS: 64359-81-5 | C11H17Cl2NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64359-81-5
Molecular Formula:
C11H17Cl2NOS
Molecular Mass:
282.24 g/mol
Names and Synonyms:
Dichlorooctylisothiazolinone
3(2H)-Isothiazolone, 4,5-dichloro-2-octyl-
4,5-Dichloro-2-octyl-3(2H)-isothiazolone
C 9211
RH 287
Kathon 930
4,5-Dichloro-2-n-octyl-3-isothiazolone
4,5-Dichloro-2-octyl-3-isothiazolone
4,5-Dichloro-2-octylisothiazolin-3-one
4,5-Dichloro-2-octyl-4-isothiazolin-3-one
Sea-Nine 211
Kathon RH 287
Kathon 5287
Kathon 287T
4,5-Dichloro-2-n-octylisothiazolin-3-one
4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one
Sea-Nine 221
Dichloro-N-octylisothiazolin-3-one
Ecoplast T 20
Kathon 910SB
Nalco 2894
Kathon 287tech
Klarix 4000
Kathon 287PXE
Sea-Nine
4,5-Dichloro-2-N-octyl-3(2H)-isothiazolone
Sea-Nine 211N
Rocima 200
DCOIT
Rozone 2000
4,5-Dichloro-n-octylisothiazolin-3-one
4,5-Dichloro-2-n-octyl-4-isothiazoline-3-one
Vinyzene DCOIT
SeaNine CR Marine Anti-Fouling Agent
Sea-Nine CR 2
Kathon 287
DCOIT 30
Bioban 200
4,5-Dichloro-2-octyl-isothiazolone
DCOIT 97
2-(n-Octyl)-dichloro-3-isothiazolone
DC 30
DC 30 (antibacterial)
4,5-Dichloro-2-n-octylisothiazolyl-3-one
Dichlorooctylisothiazolinone
Sea-Nine Ultra
IT 4008
Parmetol S 15
Identifiers:
SMILES:
CCCCCCCCn1sc(Cl)c(Cl)c1=O
InChI:
InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
Key Properties
Melting Point
44-46 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.24 g/mol | CAS Common Chemistry |
| 282.23600000000005 g/mol | RDKit | |
| 281.040790524 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichlorooctylisothiazolinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(Cl)=C(Cl)SN1CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-46 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one | CAS Common Chemistry |
| Dichlorooctylisothiazolinone | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 4.577100000000004 | RDKit |
| Molar Refractivity | 71.97500000000002 | RDKit |
