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Trichloroisocyanuric acid

CAT: 0013-GTR19243156Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243156Size:100 mg
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Description
Trichloroisocyanuric acid (TCCA) is a potent small-molecule chlorinating agent widely employed as an industrial and water treatment disinfectant. In research, it serves as a versatile reagent for synthesizing chlorinated compounds and has been utilized in studies investigating oxidative stress mechanisms in vitro.
CAS Number
87-90-1
Smiles
Cln1c (=O) n (Cl) c (=O) n (Cl) c1=O
Molecular Formula
C3Cl3N3O3
Molecular Weight
232.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Trichloroisocyanuric Acid

1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione is an organochlorine compound and a member of 1,3,5-triazinanes.

CAS Number87-90-1
PubChem CID6909
IUPAC Name1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
Molecular FormulaC3Cl3N3O3
Molecular Weight232.41
XLogP1.2
Topological Polar Surface Area60.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity202
SMILES
C1(=O)N(C(=O)N(C(=O)N1Cl)Cl)Cl
InChI
InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
InChIKey
YRIZYWQGELRKNT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trichloroisocyanuric Acid
CAS: 87-90-1
CID: 6909
Formula: C3Cl3N3O3
MW: 232.41
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.41
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass230.900524
Monoisotopic Mass230.900524
Topological Polar Surface Area60.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity202
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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