Trichloroisocyanuric acid

C₃Cl₃N₃O₃CAS 87-90-1232.40 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₃Cl₃N₃O₃
Molar mass: 232.40 g/mol
Exact mass: 230.9005 Da
Density: 2.07 g/mL
Melting point: 47–246 °C (decomposes)
Flash point: 250 °C (open cup)
Water solubility: 12 g/L (25 °C)
logP: -0.82Crippen estimate
Polar surface area: 66.0 Å²
H-bond donors / acceptors: 0 / 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 613-031-00-5), 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

87-90-1

SMILES

O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl

InChIKey

YRIZYWQGELRKNT-UHFFFAOYSA-N

InChI

InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ .

¹³C NMR

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

[M + H]+

[M + H]+ Calcd for C3HCl3N3O3 231.9078

[M + Na]+

[M + Na]+ Calcd for C3Cl3N3NaO3 253.8897

Elemental analysis

Anal. Calcd for C3Cl3N3O3: C, 15.50; N, 18.08.

Weigh it out

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

Names and synonyms

34 names · show all

Chloreal
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-
s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-
s-Triazine-2,4,6(1H,3H,5H)-trione, trichloro-
1,3,5-Trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
ACL 85
Symclosene
Trichlorocyanuric acid
Trichloro-s-triazine-2,4,6(1H,3H,5H)-trione
1,3,5-Trichloro-2,4,6-trioxohexahydro-s-triazine
Fi clor 91
1,3,5-Trichloroisocyanuric acid
Isocyanuric chloride
1,3,5-Trichloro-1,3,5-triazine-2,4,6-trione
N,N′,N′′-Trichloroisocyanuric acid
Symclosen
Trichloro-s-triazinetrione
CDB 90
Neochlor 90
ACL 90
ACL 90 plus
Hi-lite 90
Hi-lite 90G
Neochlor 90G
Superclean 90TH
Trichloroiminocyanuric acid
NSC 405124
TICA-G
Neochlor 90FG
Doristrip W
TCCA
1,3,5-Trichloro-2,4,6-triazinetrione
1,3,5-Trichlorotriazine-2,4,6-trione
1,3,5-Trichloro-1,3,5-triazinane-2,4,6-trione

Work with Trichloroisocyanuric 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

Similar compounds

Dichloroisocyanuric acid2782-57-258 % similar Sodium dichloroisocyanurate2893-78-950 % similar Sodium dichloroisocyanurate dihydrate51580-86-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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