Dichloroisocyanuric acid

C₃HCl₂N₃O₃CAS 2782-57-2197.96 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₃HCl₂N₃O₃
Molar mass: 197.96 g/mol
Exact mass: 196.9395 Da
Melting point: 226.4–226.7 °C
pKa: 3.75
Water solubility: soluble
logP: -1.30Crippen estimate
Polar surface area: 76.9 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Danger

H272 May intensify fire; oxidizerOxidizing liquids; Oxidizing solids
H302 Harmful if swallowedAcute toxicity, oral
H319 Causes serious eye irritationSerious eye damage/eye irritation
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 613-029-00-4), via PubChem.

Precautionary statements

P210, P220, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P370+P378, P391, P403+P233, P405, P501

Identifiers

CAS number

2782-57-2

SMILES

C1(=O)NC(=O)N(C(=O)N1Cl)Cl

InChIKey

CEJLBZWIKQJOAT-UHFFFAOYSA-N

InChI

InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.50 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 158.6, 158.6.

[M + H]+

[M + H]+ Calcd for C3H2Cl2N3O3 197.9468

[M + Na]+

[M + Na]+ Calcd for C3HCl2N3NaO3 219.9287

[M − H]−

[M − H]− Calcd for C3Cl2N3O3 195.9322

Elemental analysis

Anal. Calcd for C3HCl2N3O3: C, 18.20; H, 0.51; N, 21.23.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-
s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-
s-Triazine-2,4,6(1H,3H,5H)-trione, dichloro-
1,3-Dichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
ACL 70
Dichlorocyanuric acid
1,3-Dichloro-s-triazine-2,4,6-trione
Troclosene
Isocyanuric dichloride
Fi clor 71
CDB 60
Hilite 60
Orced
Dichloroisocyanurate
Neochlor 60
Dichlor
DCCA

Work with Dichloroisocyanuric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium dichloroisocyanurate2893-78-9Salt Sodium dichloroisocyanurate dihydrate51580-86-0Salt

Similar compounds

Trichloroisocyanuric acid87-90-158 % similar Dibromoisocyanuric acid15114-43-944 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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