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2-Methyl-4-Isothiazolin-3-One Hydrochloride
CAS: 26172-54-3 | C4H6ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26172-54-3
Molecular Formula:
C4H6ClNOS
Molecular Mass:
151.62 g/mol
Names and Synonyms:
2-Methyl-4-Isothiazolin-3-One Hydrochloride
3(2H)-Isothiazolone, 2-methyl-, hydrochloride (1:1)
4-Isothiazolin-3-one, 2-methyl-, hydrochloride
3(2H)-Isothiazolone, 2-methyl-, hydrochloride
2-Methyl-3-isothiazolone hydrochloride
2-Methyl-4-isothiazolin-3-one hydrochloride
2-Methylisothiazol-3(2H)-one hydrochloride
Identifiers:
SMILES:
Cl.Cn1sccc1=O
InChI:
InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H
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 | 151.62 g/mol | CAS Common Chemistry |
| 151.618 g/mol | RDKit | |
| 150.985862492 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1C=CSN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SJXPQSRCFCPWQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-4-isothiazolin-3-one hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 0.8685999999999998 | RDKit |
| Molar Refractivity | 36.80800000000001 | RDKit |
