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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 Weight:
282.23600000000005 g/mol
Names and Synonyms:
Dichlorooctylisothiazolinone
Parmetol S 15
IT 4008
Sea-Nine Ultra
Dichlorooctylisothiazolinone
4,5-Dichloro-2-n-octylisothiazolyl-3-one
DC 30 (antibacterial)
DC 30
2-(n-Octyl)-dichloro-3-isothiazolone
DCOIT 97
4,5-Dichloro-2-octyl-isothiazolone
Bioban 200
DCOIT 30
Kathon 287
Sea-Nine CR 2
SeaNine CR Marine Anti-Fouling Agent
Vinyzene DCOIT
4,5-Dichloro-2-n-octyl-4-isothiazoline-3-one
4,5-Dichloro-n-octylisothiazolin-3-one
Rozone 2000
DCOIT
Rocima 200
Sea-Nine 211N
4,5-Dichloro-2-N-octyl-3(2H)-isothiazolone
Sea-Nine
Kathon 287PXE
Klarix 4000
Kathon 287tech
Nalco 2894
Kathon 910SB
Ecoplast T 20
Dichloro-N-octylisothiazolin-3-one
Sea-Nine 221
4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one
4,5-Dichloro-2-n-octylisothiazolin-3-one
Kathon 287T
Kathon 5287
Kathon RH 287
Sea-Nine 211
4,5-Dichloro-2-octyl-4-isothiazolin-3-one
4,5-Dichloro-2-octylisothiazolin-3-one
4,5-Dichloro-2-octyl-3-isothiazolone
4,5-Dichloro-2-n-octyl-3-isothiazolone
Kathon 930
RH 287
C 9211
4,5-Dichloro-2-octyl-3(2H)-isothiazolone
3(2H)-Isothiazolone, 4,5-dichloro-2-octyl-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 282.24 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dichlorooctylisothiazolinone | Legacy Database | |
| cas-canonical-smile | O=C1C(Cl)=C(Cl)SN1CCCCCCCC | Legacy Database | |
| cas-inchi | InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=PORQOHRXAJJKGK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 44-46 °C @ Solvent: Hexane | Legacy Database | |
| cas-name | 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one | Legacy Database | |
| wikipedia-name | Dichlorooctylisothiazolinone | Legacy Database | |
| LogP | 4.577100000000004 | RDKit | |
| Molecular | Molecular Weight | 282.23600000000005 g/mol | RDKit |
| Exact | Exact Molecular Weight | 281.040790524 g/mol | RDKit |
| Heavy | Heavy Atom Count | 16 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 7 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 22.0 Ų | RDKit |
| Molar | Molar Refractivity | 71.97500000000002 | RDKit |
