5-Chloro-2-methyl-4-isothiazolin-3-one calcium chloride
Basic information
- CAS
57373-19-0- Standard SMILES
Cn1sc(Cl)cc1=O.[Ca+2].[Cl-].[Cl-]- InChIKey
ZLJXBBQYDUERBP-UHFFFAOYSA-L- Molecular formula
- C4H4CaCl3NOS
- Average molar mass
- 260.6 g/mol
- Monoisotopic mass
- 258.870509
Names & identifiers
- Preferred name
- 5-Chloro-2-methyl-4-isothiazolin-3-one calcium chloride
- IUPAC
- calcium;5-chloro-2-methyl-1,2-thiazol-3-one;dichloride
- English name
- 3(2H)-chloro-2-methyl-3(2H)-isothiazolone, calcium chloride complex
- Molecular formula
- C4H4CaCl3NOS
- Molecular weight
- 260.57
Names & synonyms
57373-19-05-Chloro-2-methyl-4-isothiazolin-3-one calcium chlorideDichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)calciumCalcium, dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)-SCHEMBL1586355-Chloro-2-methyl-4-isothiazolin-3-one calcium(II) chloride3(2H)-chloro-2-methyl-3(2H)-isothiazolone, calcium chloride complex
Database identifiers
- CAS
57373-19-0- PubChem CID
- 42293
Properties
Computed structural properties
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physicochemical properties
- Indirect Additives used in Food Contact Substances
- 5 · 5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE
- FDA 21 CFR
- 176.3 · 176.300
- EPA Substance Registry System
- 5 · 5-Chloro-2-methyl-4-isothiazolin-3-one calcium chloride (57373-19-0)
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Compound notes
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