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Molecule
Methylchloroisothiazolinone
CAS: 26172-55-4 · C4H4ClNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26172-55-4
- Molecular Formula
- C4H4ClNOS
- Molecular Mass
- 149.60 g/mol
Identifiers
CAS Registry Number
26172-55-4
SMILES
Cn1sc(Cl)cc1=O
InChI Key
DHNRXBZYEKSXIM-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
Names and Synonyms
- Methylchloroisothiazolinone Synonym
- 3(2H)-Isothiazolone, 5-chloro-2-methyl- Synonym
- 4-Isothiazolin-3-one, 5-chloro-2-methyl- Synonym
- 5-Chloro-2-methyl-3(2H)-isothiazolone Synonym
- 5-Chloro-N-methylisothiazolin-3-one Synonym
- 5-Chloro-2-methyl-3-isothiazolone Synonym
- N-Methyl-5-chloroisothiazolin-3-one Synonym
- 2-Methyl-5-chloro-3-isothiazolone Synonym
- Kathon CG 5243 Synonym
- 5-Chloro-2-methyl-4-isothiazolin-3-one Synonym
- 2-Methyl-5-chloroisothiazolin-3-one Synonym
- 5-Chloro-2-methylisothiazolin-3-one Synonym
- 5-Chloro-2-methyl-2H-isothiazol-3-one Synonym
- 5-Chloro-N-methylisothiazolone Synonym
- N-Methyl-5-chloroisothiazolone Synonym
- Methylchloroisothiazolinone Synonym
- Kathon IXE Synonym
- HS 818 Synonym
- HS 818 (antiseptic) Synonym
- A 33 Synonym
- A 33 (bactericide) Synonym
- Bioace Synonym
- T 360 Synonym
- CIT Synonym
- CMIT Synonym
- 5-Chloro-2-methyl-3(2H)-isothiazolinone Synonym
- 5-Chloro-2-methyl-2H-isothiazolin-3-one Synonym
- 5-Chloro-2-methyl-4-isothiazoline-3-ketone Synonym
- XL 2 Synonym
- XL 2 (bactericide) Synonym
- Acticide C 1 Synonym
- Kathon CJ 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.60 g/mol | CAS Common Chemistry |
| 149.602 g/mol | RDKit | |
| 150.477 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylchloroisothiazolinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(Cl)SN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DHNRXBZYEKSXIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-methyl-4-isothiazolin-3-one | CAS Common Chemistry |
| Methylchloroisothiazolinone | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| 20.08 Ų | chempirical lib | |
| LogP | 1.1002 | RDKit |
| Molar Refractivity | 34.57 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 148.970212428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 149.60 g/mol. Edit any field — others recompute live.
