Back to Search
Molecule
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
Identifiers
CAS Registry Number
64359-81-5
SMILES
CCCCCCCCn1sc(Cl)c(Cl)c1=O
InChI Key
PORQOHRXAJJKGK-UHFFFAOYSA-N
InChI
InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
Names and Synonyms
- Dichlorooctylisothiazolinone Common Name
- 3(2H)-Isothiazolone, 4,5-dichloro-2-octyl- Synonym
- 4,5-Dichloro-2-octyl-3(2H)-isothiazolone Synonym
- C 9211 Synonym
- RH 287 Synonym
- Kathon 930 Synonym
- 4,5-Dichloro-2-n-octyl-3-isothiazolone Synonym
- 4,5-Dichloro-2-octyl-3-isothiazolone Synonym
- 4,5-Dichloro-2-octylisothiazolin-3-one Synonym
- 4,5-Dichloro-2-octyl-4-isothiazolin-3-one Synonym
- Sea-Nine 211 Synonym
- Kathon RH 287 Synonym
- Kathon 5287 Synonym
- Kathon 287T Synonym
- 4,5-Dichloro-2-n-octylisothiazolin-3-one Synonym
- 4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one Synonym
- Sea-Nine 221 Synonym
- Dichloro-N-octylisothiazolin-3-one Synonym
- Ecoplast T 20 Synonym
- Kathon 910SB Synonym
- Nalco 2894 Synonym
- Kathon 287tech Synonym
- Klarix 4000 Synonym
- Kathon 287PXE Synonym
- Sea-Nine Synonym
- 4,5-Dichloro-2-N-octyl-3(2H)-isothiazolone Synonym
- Sea-Nine 211N Synonym
- Rocima 200 Synonym
- DCOIT Synonym
- Rozone 2000 Synonym
- 4,5-Dichloro-n-octylisothiazolin-3-one Synonym
- 4,5-Dichloro-2-n-octyl-4-isothiazoline-3-one Synonym
- Vinyzene DCOIT Synonym
- SeaNine CR Marine Anti-Fouling Agent Synonym
- Sea-Nine CR 2 Synonym
- Kathon 287 Synonym
- DCOIT 30 Synonym
- Bioban 200 Synonym
- 4,5-Dichloro-2-octyl-isothiazolone Synonym
- DCOIT 97 Synonym
- 2-(n-Octyl)-dichloro-3-isothiazolone Synonym
- DC 30 Synonym
- DC 30 (antibacterial) Synonym
- 4,5-Dichloro-2-n-octylisothiazolyl-3-one Synonym
- Dichlorooctylisothiazolinone Synonym
- Sea-Nine Ultra Synonym
- IT 4008 Synonym
- Parmetol S 15 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.24 g/mol | CAS Common Chemistry |
| 282.23600000000005 g/mol | RDKit | |
| 282.236 g/mol | RDKit | |
| 283.108 g/mol | chempirical lib | |
| 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| 20.08 Ų | chempirical lib | |
| LogP | 4.577100000000004 | RDKit |
| 4.5771 | RDKit | |
| Molar Refractivity | 71.97500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.8 | chempirical lib | |
| Exact Mass | 281.040790524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 282.24 g/mol. Edit any field — others recompute live.
