Cas no 57373-19-0 (Calcium,dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)- (9CI))
57373-19-0 structure
Product Name:Calcium,dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)- (9CI)
CAS No:57373-19-0
MF:C4H4CaCl3NOS
MW:260.582655906677
CID:373628
PubChem ID:42293
Update Time:2025-04-19
Calcium,dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Calcium,dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)- (9CI)
- 3(2H)-chloro-2-methyl-3(2H)-isothiazolone, calcium chloride complex
- calcium,5-chloro-2-methyl-1,2-thiazol-3-one,dichloride
- 5-Chloro-2-methyl-4-isothiazolin-3-one calcium(II) chloride
- Calcium, dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)-
- Dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)calcium
- 57373-19-0
- 5-Chloro-2-methyl-4-isothiazolin-3-one calcium chloride
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- Inchi： 1S/C4H4ClNOS.Ca.2ClH/c1-6-4(7)2-3(5)8-6;;;/h2H,1H3;;2*1H/q;+2;;/p-2
- InChI Key： ZLJXBBQYDUERBP-UHFFFAOYSA-L
- SMILES： [Ca+2].ClC1=CC(N(C)S1)=O.[Cl-].[Cl-]
Computed Properties
- Exact Mass: 258.87072
- Monoisotopic Mass: 258.870509
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 156
- Covalently-Bonded Unit Count: 4
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 45.6
Experimental Properties
- Boiling Point: 200.2°Cat760mmHg
- Flash Point: 74.9°C
- PSA: 20.31
Calcium,dichloro(5-chloro-2-methyl-3(2H)-isothiazolone-O)- (9CI) Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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