Calcium, dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)-, mixt. with dichloro(2-methyl-3(2H)-isothiazolone-O)calcium

HCID 39799

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Basic information

CAS: 50815-77-5
Standard SMILES: Cn1sc(Cl)cc1=O.Cn1sccc1=O.[Ca+2].[Ca+2].[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: JSVFEAYHGZMFLS-UHFFFAOYSA-J
Molecular formula: C8H9Ca2Cl5N2O2S2
Average molar mass: 486.7 g/mol
Monoisotopic mass: 483.77999

Overview

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Names & identifiers

Preferred name: Calcium, dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)-, mixt. with dichloro(2-methyl-3(2H)-isothiazolone-O)calcium
IUPAC: dicalcium;5-chloro-2-methyl-1,2-thiazol-3-one;2-methyl-1,2-thiazol-3-one;tetrachloride
English name: Calcium, dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-.kappa.O3)-, mixt. with dichloro(2-methyl-3(2H)-isothiazolone-.kappa.O3)calcium
Molecular formula: C8H9Ca2Cl5N2O2S2
Molecular weight: 486.72026

Names & synonyms

50815-77-5RH 886Calcium, dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)-, mixt. with dichloro(2-methyl-3(2H)-isothiazolone-O)calciumCalcium, dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-.kappa.O3)-, mixt. with dichloro(2-methyl-3(2H)-isothiazolone-.kappa.O3)calciumDichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)calcium mixt. with dichloro(2-methyl-3(2H)-isothiazolone-O)calciumNS00128908Calcium, dichloro[5-chloro-2-methyl-3(2H)-isothiazolone-O]-, mixt. with dichloro[2-methyl-3(2H)-isothiazolone-O]calcium

Database identifiers

CAS: 50815-77-5
PubChem CID: 39799

Properties

Computed structural properties

Topological polar surface area: 91.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 0
Heavy atoms: 21
Formal charge: 0
Complexity: 277

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 MIXT. WITH 2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE
FDA 21 CFR: 176.3 · 176.300
EPA Substance Registry System: Calcium, dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)-, Mixt. with dichloro(2-methyl-3(2H)-isothiazolone-O)calcium (50815-77-5)

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