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Methylchloroisothiazolinone
CAS: 26172-55-4 | C4H4ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26172-55-4
Molecular Formula:
C4H4ClNOS
Molecular Weight:
149.602 g/mol
Names and Synonyms:
Methylchloroisothiazolinone
3(2H)-Isothiazolone, 5-chloro-2-methyl-
4-Isothiazolin-3-one, 5-chloro-2-methyl-
5-Chloro-2-methyl-3(2H)-isothiazolone
5-Chloro-N-methylisothiazolin-3-one
5-Chloro-2-methyl-3-isothiazolone
N-Methyl-5-chloroisothiazolin-3-one
2-Methyl-5-chloro-3-isothiazolone
Kathon CG 5243
5-Chloro-2-methyl-4-isothiazolin-3-one
2-Methyl-5-chloroisothiazolin-3-one
5-Chloro-2-methylisothiazolin-3-one
5-Chloro-2-methyl-2H-isothiazol-3-one
5-Chloro-N-methylisothiazolone
N-Methyl-5-chloroisothiazolone
Methylchloroisothiazolinone
Kathon IXE
HS 818
HS 818 (antiseptic)
A 33
A 33 (bactericide)
Bioace
T 360
CIT
CMIT
5-Chloro-2-methyl-3(2H)-isothiazolinone
5-Chloro-2-methyl-2H-isothiazolin-3-one
5-Chloro-2-methyl-4-isothiazoline-3-ketone
XL 2
XL 2 (bactericide)
Acticide C 1
Kathon CJ 1
Identifiers:
SMILES:
Cn1sc(Cl)cc1=O
InChI:
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.602 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.970212428 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 22.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1002 | RDKit |
| molecular_mass | 149.60 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylchloroisothiazolinone None | Legacy Database |
| cas-canonical-smile | O=C1C=C(Cl)SN1C None | Legacy Database |
| cas-inchi | InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 52 °C None | Legacy Database |
| cas-name | 5-Chloro-2-methyl-4-isothiazolin-3-one None | Legacy Database |
| wikipedia-name | Methylchloroisothiazolinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.57 | RDKit |
