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87-90-1

Basic Information
CAS No.: 87-90-1
Name: Trichloroisocyanuric acid
Molecular Structure:
Molecular Structure of 87-90-1 (Trichloroisocyanuric acid)
Formula: C3Cl3N3O3
Molecular Weight: 232.41
Synonyms: 1,3, 5-Trichloro-s-triazinetrione;s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-;Symclosen;ACL 85;1,3,5-Trichloro-s-triazinetrione;Trichloroisocyanic acid;1,3,5-Trichloro-s-triazine-2,4,6(1H,3H,5H)-trione;EPA Pesticide Chemical Code 081405;Trichloroisocyanurate;Trichlorinated isocyanuric acid;1,3,5-Trichloroisocyanuric acid;Trichloro-s-triazinetrione, dry;Trichloro-s-triazine-2,4,6(1H,3H,5H)-trione;N,N,N;1,3, 5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-;Trichlorocyanuric acid;Sincloseno [INN-Spanish];1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1,3,5- trichloro-;Chloreal;Neochlor 90;1,3,5-Trichloro-2,4, 6-trioxohexahydro-s-triazine;1,3,5-trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione;Fi Clor 91;Trichloro-s-triazinetrione;Isocyanuric chloride;1,3, 5-Triazine-2,4,6 (1H,3H,5H)-trione, 1,3,5-trichloro-;Trichlorisocyanursaeure;CBD 90;ACL 90;Fichlor 91;Hi-Lite 90G;1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-;N,N,N-Trichloroisocyanuric acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;Symclosenum [INN-Latin];1,3, 5-Trichloro-s-triazine-2,4,6(1H,3H,5H)-trione;s-Triazine-2,4,6 (1H,3H,5H)-trione, 1,3,5-trichloro-;Kyselina trichloisokyanurova;Slow Dissolving Chlorine Tablets;1,3,5-Trichloro-2,4,6-trioxohexahydro-s-triazine;TCCA;Trichloroisocyanuric Acid(TCCA);TCCA (Trichloro Isocyanuric Acid);
EINECS: 201-782-8
Density: 2.19 g/cm3
Melting Point: 249-251 °C(lit.)
Boiling Point: 272.3 °C at 760 mmHg
Flash Point: 118.5 °C
Solubility: 1.2 g/100mL (25 °C) in water
Appearance: white to light yellow crystal powder
Hazard Symbols: OxidizingO, HarmfulXn, DangerousN
Risk Codes: 8-22-31-36/37-50/53
Safety: 8-26-41-60-61
Transport Information: UN 2468 5.1/PG 2
PSA: 66.00000
LogP: -0.82260
Synthetic route
108-80-5

cyanuric acid

87-90-1

trichloroisocyanuric acid

Conditions
ConditionsYield
With chlorine; calcium carbonate In water100%
With hypochlorous anhydride In water at 25℃; for 6h; pH=3.5; pH-value; Temperature; Large scale;98%
With sodium hydroxide; chlorine unter der Einwirkung von UV-Licht;
With potassium hydroxide; chlorine unter der Einwirkung von UV-LIcht;
3047-33-4

sodium cyanurate

87-90-1

trichloroisocyanuric acid

Conditions
ConditionsYield
With chlorine In toluene at 30 - 40℃; pH=3 - 3.5; Solvent; pH-value; Temperature; Large scale;93.65%
With chlorine at 10 - 23℃; Temperature; Flow reactor; Large scale;
With chlorine; sodium hydroxide In methanol; water at 5 - 65℃; for 0.166667h; pH=2.5 - 3; Solvent; Temperature; Reagent/catalyst;12.98 g
26231-96-9

N'-carbonyl-N,N-dichloro-urea

87-90-1

trichloroisocyanuric acid

108-80-5

isocyanuric acid

87-90-1

trichloroisocyanuric acid

Conditions
ConditionsYield
With potassium hydroxide; chlorine
With chlorine; calcium hydroxide In water at 40 - 50℃; pH=4;
108-80-5

cyanuric acid

A

87-90-1

trichloroisocyanuric acid

B

2782-57-2

1,3-dichloro-[1,3,5]triazinane-2,4,6-trione

C

chloro-isocyanuric acid

Conditions
ConditionsYield
In water reactn. with single positive charged Cl;
In water reactn. with single positive charged Cl;
17497-85-7

1,3,5-tribromo-1,3,5-triazinane-2,4,6-trione

A

87-90-1

trichloroisocyanuric acid

B

13863-41-7

bromine chloride

Conditions
ConditionsYield
90°C;A >99
B n/a
13858-09-8

chlorine isocyanate

sodium fluoride

A

353-50-4

Carbonyl fluoride

B

201230-82-2

carbon monoxide

C

87-90-1

trichloroisocyanuric acid

Conditions
ConditionsYield
byproducts: NaCl, SiF4; with dry NaF, 300°C;
13858-09-8

chlorine isocyanate

A

10025-85-1

nitrogen trichloride

B

124-38-9

carbon dioxide

C

87-90-1

trichloroisocyanuric acid

D

2782-57-2

1,3-dichloro-[1,3,5]triazinane-2,4,6-trione

E

24604-62-4

1,3-dichloro-1,3-diazetidine-2,4-dione

Conditions
ConditionsYield
slow react. above the melting point, fast at room temp., dichlorouretidindione formed by vac. sublimation (50.degrre.C, 0.1 Torr), di- and trichlocyanuric acid yielded by 48h sublimation of the residue at 95-160°C;
13858-09-8

chlorine isocyanate

A

26231-96-9

N'-carbonyl-N,N-dichloro-urea

B

87-90-1

trichloroisocyanuric acid

Conditions
ConditionsYield
With alkali fluorides in presence of anhyd. alkali fluorides, 50 Torr, room temp.;
108-80-5

cyanuric acid

7782-50-5

chlorine

87-90-1

trichloroisocyanuric acid

Conditions
ConditionsYield
vigorous stirring, 0°C; filtering, drying, sublimated in vac. at 170°C;
vigorous stirring, 0°C; filtering, drying, sublimated in vac. at 170°C;
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Specification

The Trichloroisocyanuric Acid, with the CAS registry number 87-90-1,is also known as 1,3,5-Trichloro-1-triazine-2,4,6(1H,3H,5H)-trione; 1,3,5-Trichloroisocyanuric acid; Symclosene. It belongs to the product categories of Chlorination;Halogenation;Synthetic Organic Chemistry;Biocide.Its EINECS number is 201-782-8. This chemical's molecular formula is C3Cl3N3O3 and molecular weight is 232.41. What's more,Its systematic name is Trichloroisocyanuric Acid.It is a white to light yellow crystal powde which is stable,hygroscopic, and incompatible with acids,reducing agents,water,strong oxidizing agents.And it may lead to fire when Contact with combustible material. Trichloroisocyanuric Acid is used for disinfection of drinking water, swimming pool water, industrial circulating water, sewage and any other water.It is usually used as an industrial disinfectant, bleaching agent and an organic synthesis reagent.

Physical properties about Trichloroisocyanuric Acid are:
(1)ACD/LogP:  -0.231; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  -0.23; (4)ACD/LogD (pH 7.4):  -0.23; (5)ACD/BCF (pH 5.5):  1.00; (6)ACD/BCF (pH 7.4):  1.00; (7)ACD/KOC (pH 5.5):  17.83; (8)ACD/KOC (pH 7.4):  17.83; (9)#H bond acceptors:  6; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  0; (12)Index of Refraction:  1.686; (13)Molar Refractivity:  40.382 cm3; (14)Molar Volume:  106.078 cm3; (15)Surface Tension:  95.6620025634766 dyne/cm; (16)Density:  2.191 g/cm3; (17)Flash Point:  118.464 °C; (18)Enthalpy of Vaporization:  51.055 kJ/mol; (19)Boiling Point:  272.269 °C at 760 mmHg; (20)Vapour Pressure:  0.00600000005215406 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O;
(2)Std. InChI:InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11;
(3)Std. InChIKey:YRIZYWQGELRKNT-UHFFFAOYSA-N.

The toxicity data of Trichloroisocyanuric Acid are as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human LDLo oral 3570mg/kg (3570mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 167, 1969.
mammal (species unspecified) LD50 oral 750mg/kg (750mg/kg)   Yakkyoku. Pharmacy. Vol. 31, Pg. 959, 1980.
rabbit LDLo oral 1900mg/kg (1900mg/kg) BEHAVIORAL: COMA Monsanto Co. Toxicity Information. Vol. -, Pg. -, 1972.
rabbit LDLo skin 5010mg/kg (5010mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: FOOD INTAKE (ANIMAL)

LIVER: OTHER CHANGES
National Technical Information Service. Vol. OTS0570617,
rat LC inhalation > 2gm/m3/1H (2000mg/m3)   Monsanto Co. Toxicity Information. Vol. -, Pg. -, 1972.
rat LD50 oral 406mg/kg (406mg/kg)   Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977.